N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide

C152H250N26O30S3 — CID 158582857

IUPACN-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide
SMILESCC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C76H125N13O15S2.C76H125N13O15S/c1-24-48-34-61(92)65(66(94)45(14)32-62-79-51-26-25-49(33-52(51)80-62)69(97)82-54(38-106)70(98)81-53(37-105)67(77)95)89(23)76(104)64(44(12)13)88(22)75(103)58(30-42(8)9)87(21)74(102)57(29-41(6)7)86(20)71(99)47(16)78-68(96)46(15)31-59(90)56(28-40(4)5)85(19)73(101)50(43(10)11)35-60(91)55(27-39(2)3)84(18)63(93)36-83(17)72(48)100;1-25-49-35-61(92)65(66(94)45(14)33-62-80-52-27-26-50(34-53(52)81-62)69(97)82-54(38-105)70(98)78-47(16)67(77)95)89(24)76(104)64(44(12)13)88(23)75(103)58(31-42(8)9)87(22)74(102)57(30-41(6)7)86(21)71(99)48(17)79-68(96)46(15)32-59(90)56(29-40(4)5)85(20)73(101)51(43(10)11)36-60(91)55(28-39(2)3)84(19)63(93)37-83(18)72(49)100/h25-26,33,39-48,50,53-58,64-66,94,105-106H,24,27-32,34-38H2,1-23H3,(H2,77,95)(H,78,96)(H,79,80)(H,81,98)(H,82,97);26-27,34,39-49,51,54-58,64-66,94,105H,25,28-33,35-38H2,1-24H3,(H2,77,95)(H,78,98)(H,79,96)(H,80,81)(H,82,97)/t45-,46-,47-,48-,50+,53+,54+,55+,56+,57+,58+,64+,65-,66-;45-,46-,47+,48-,49-,51+,54+,55+,56+,57+,58+,64+,65-,66-/m11/s1
InChIKeyHTLSRMQTRQTEJP-IRTMPHPZSA-N
MW3018.02 g/mol
LogP9.33
Rot. Bonds43

About N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide

N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide (PubChem CID 158582857) has the molecular formula C152H250N26O30S3 and a molecular weight of 3018.02 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide
PubChem CID158582857
Molecular FormulaC152H250N26O30S3
Molecular Weight3018.02 g/mol
Exact Mass3015.80
IUPAC NameN-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide
SMILESCC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C76H125N13O15S2.C76H125N13O15S/c1-24-48-34-61(92)65(66(94)45(14)32-62-79-51-26-25-49(33-52(51)80-62)69(97)82-54(38-106)70(98)81-53(37-105)67(77)95)89(23)76(104)64(44(12)13)88(22)75(103)58(30-42(8)9)87(21)74(102)57(29-41(6)7)86(20)71(99)47(16)78-68(96)46(15)31-59(90)56(28-40(4)5)85(19)73(101)50(43(10)11)35-60(91)55(27-39(2)3)84(18)63(93)36-83(17)72(48)100;1-25-49-35-61(92)65(66(94)45(14)33-62-80-52-27-26-50(34-53(52)81-62)69(97)82-54(38-105)70(98)78-47(16)67(77)95)89(24)76(104)64(44(12)13)88(23)75(103)58(31-42(8)9)87(22)74(102)57(30-41(6)7)86(21)71(99)48(17)79-68(96)46(15)32-59(90)56(29-40(4)5)85(20)73(101)51(43(10)11)36-60(91)55(28-39(2)3)84(19)63(93)37-83(18)72(49)100/h25-26,33,39-48,50,53-58,64-66,94,105-106H,24,27-32,34-38H2,1-23H3,(H2,77,95)(H,78,96)(H,79,80)(H,81,98)(H,82,97);26-27,34,39-49,51,54-58,64-66,94,105H,25,28-33,35-38H2,1-24H3,(H2,77,95)(H,78,98)(H,79,96)(H,80,81)(H,82,97)/t45-,46-,47-,48-,50+,53+,54+,55+,56+,57+,58+,64+,65-,66-;45-,46-,47+,48-,49-,51+,54+,55+,56+,57+,58+,64+,65-,66-/m11/s1
InChIKeyHTLSRMQTRQTEJP-IRTMPHPZSA-N
XLogP9.33
TPSA745.36 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds43
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003018.02
LogP ≤ 59.33
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide (CID 158582857) is N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(N)=O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HTLSRMQTRQTEJP-IRTMPHPZSA-N. The full InChI is InChI=1S/C76H125N13O15S2.C76H125N13O15S/c1-24-48-34-61(92)65(66(94)45(14)32-62-79-51-26-25-49(33-52(51)80-62)69(97)82-54(38-106)70(98)81-53(37-105)67(77)95)89(23)76(104)64(44(12)13)88(22)75(103)58(30-42(8)9)87(21)74(102)57(29-41(6)7)86(20)71(99)47(16)78-68(96)46(15)31-59(90)56(28-40(4)5)85(19)73(101)50(43(10)11)35-60(91)55(27-39(2)3)84(18)63(93)36-83(17)72(48)100;1-25-49-35-61(92)65(66(94)45(14)33-62-80-52-27-26-50(34-53(52)81-62)69(97)82-54(38-105)70(98)78-47(16)67(77)95)89(24)76(104)64(44(12)13)88(23)75(103)58(31-42(8)9)87(22)74(102)57(30-41(6)7)86(21)71(99)48(17)79-68(96)46(15)32-59(90)56(29-40(4)5)85(20)73(101)51(43(10)11)36-60(91)55(28-39(2)3)84(19)63(93)37-83(18)72(49)100/h25-26,33,39-48,50,53-58,64-66,94,105-106H,24,27-32,34-38H2,1-23H3,(H2,77,95)(H,78,96)(H,79,80)(H,81,98)(H,82,97);26-27,34,39-49,51,54-58,64-66,94,105H,25,28-33,35-38H2,1-24H3,(H2,77,95)(H,78,98)(H,79,96)(H,80,81)(H,82,97)/t45-,46-,47-,48-,50+,53+,54+,55+,56+,57+,58+,64+,65-,66-;45-,46-,47+,48-,49-,51+,54+,55+,56+,57+,58+,64+,65-,66-/m11/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide?
N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 3018.02 g/mol, XLogP of 9.33, 43 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide;N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158582857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).