(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide

C78H108N16O17S — CID 162703898

IUPAC(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C78H108N16O17S/c1-43(2)63-73(106)82-44(3)66(99)90-65(49(8)96)75(108)91-64(48(7)95)74(107)87-58(38-51-25-16-12-17-26-51)78(111)93(10)47(6)68(101)86-57(39-52-31-33-54(34-32-52)53-27-18-13-19-28-53)77(110)92(9)46(5)67(100)85-55(29-20-21-35-79)70(103)83-45(4)76(109)94-36-22-30-60(94)72(105)88-59(69(102)81-40-61(80)97)41-112-42-62(98)84-56(71(104)89-63)37-50-23-14-11-15-24-50/h11-19,23-28,31-34,43-49,55-60,63-65,95-96H,20-22,29-30,35-42,79H2,1-10H3,(H2,80,97)(H,81,102)(H,82,106)(H,83,103)(H,84,98)(H,85,100)(H,86,101)(H,87,107)(H,88,105)(H,89,104)(H,90,99)(H,91,108)/t44-,45-,46-,47-,48+,49+,55-,56-,57-,58-,59-,60-,63-,64-,65-/m0/s1
InChIKeyWXKIXVLHPIRBCK-XDWSEBPGSA-N
MW1573.88 g/mol
LogP-2.15
Rot. Bonds17

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide (PubChem CID 162703898) has the molecular formula C78H108N16O17S and a molecular weight of 1573.88 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
PubChem CID162703898
Molecular FormulaC78H108N16O17S
Molecular Weight1573.88 g/mol
Exact Mass1572.78
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C78H108N16O17S/c1-43(2)63-73(106)82-44(3)66(99)90-65(49(8)96)75(108)91-64(48(7)95)74(107)87-58(38-51-25-16-12-17-26-51)78(111)93(10)47(6)68(101)86-57(39-52-31-33-54(34-32-52)53-27-18-13-19-28-53)77(110)92(9)46(5)67(100)85-55(29-20-21-35-79)70(103)83-45(4)76(109)94-36-22-30-60(94)72(105)88-59(69(102)81-40-61(80)97)41-112-42-62(98)84-56(71(104)89-63)37-50-23-14-11-15-24-50/h11-19,23-28,31-34,43-49,55-60,63-65,95-96H,20-22,29-30,35-42,79H2,1-10H3,(H2,80,97)(H,81,102)(H,82,106)(H,83,103)(H,84,98)(H,85,100)(H,86,101)(H,87,107)(H,88,105)(H,89,104)(H,90,99)(H,91,108)/t44-,45-,46-,47-,48+,49+,55-,56-,57-,58-,59-,60-,63-,64-,65-/m0/s1
InChIKeyWXKIXVLHPIRBCK-XDWSEBPGSA-N
XLogP-2.15
TPSA490.60 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.88
LogP ≤ 5-2.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
CID 166704059
2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid
CID 163818620
2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
CID 176738008
2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
CID 176738055
3-[(3S,6S,12R,15S,21S,24R,27S,30R,33S,36S,39S,42S,45S)-6,36-dibenzyl-12-butanoyl-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-30-[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,7,13,19,22,28,34,37,40-nonazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
CID 163781356
3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid
CID 158665136
3-[(3S,6R,12R,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-6-benzyl-12-carbamoyl-30-[(4-chlorophenyl)methyl]-39,42-bis[(1R)-1-hydroxyethyl]-21,27,28,33,34-pentamethyl-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecaoxo-3,36-di(propan-2-yl)-10-thia-1,4,19,22,25,28,31,34,37,40,43-undecazatricyclo[43.3.0.015,19]octatetracontan-24-yl]propanoic acid
CID 163860955
2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid
CID 158907852
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate
CID 153313345
(3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
CID 171425250
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 72700968

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide (CID 162703898) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?
The InChIKey is WXKIXVLHPIRBCK-XDWSEBPGSA-N. The full InChI is InChI=1S/C78H108N16O17S/c1-43(2)63-73(106)82-44(3)66(99)90-65(49(8)96)75(108)91-64(48(7)95)74(107)87-58(38-51-25-16-12-17-26-51)78(111)93(10)47(6)68(101)86-57(39-52-31-33-54(34-32-52)53-27-18-13-19-28-53)77(110)92(9)46(5)67(100)85-55(29-20-21-35-79)70(103)83-45(4)76(109)94-36-22-30-60(94)72(105)88-59(69(102)81-40-61(80)97)41-112-42-62(98)84-56(71(104)89-63)37-50-23-14-11-15-24-50/h11-19,23-28,31-34,43-49,55-60,63-65,95-96H,20-22,29-30,35-42,79H2,1-10H3,(H2,80,97)(H,81,102)(H,82,106)(H,83,103)(H,84,98)(H,85,100)(H,86,101)(H,87,107)(H,88,105)(H,89,104)(H,90,99)(H,91,108)/t44-,45-,46-,47-,48+,49+,55-,56-,57-,58-,59-,60-,63-,64-,65-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide has a molecular weight of 1573.88 g/mol, XLogP of -2.15, 17 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-N-(2-amino-2-oxoethyl)-18,33-dibenzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide is sourced from PubChem (CID 162703898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).