(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C45H65ClN12O10S2 — CID 118476357

IUPAC(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H65ClN12O10S2/c1-4-50-38(62)29(8-5-15-51-45(48)49)53-42(66)34-20-27(59)23-58(34)44(68)30-13-17-69-18-14-36(61)52-31(19-25-9-11-26(46)12-10-25)39(63)55-32(21-28-7-6-16-70-28)41(65)57-37(24(2)3)43(67)56-33(22-35(47)60)40(64)54-30/h6-7,9-12,16,24,27,29-34,37,59H,4-5,8,13-15,17-23H2,1-3H3,(H2,47,60)(H,50,62)(H,52,61)(H,53,66)(H,54,64)(H,55,63)(H,56,67)(H,57,65)(H4,48,49,51)/t27-,29-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyQQGLOASVKXWIFD-ZABYNIIHSA-N
MW1033.68 g/mol
LogP-1.69
Rot. Bonds16

About (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118476357) has the molecular formula C45H65ClN12O10S2 and a molecular weight of 1033.68 g/mol. Its IUPAC name is (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118476357
Molecular FormulaC45H65ClN12O10S2
Molecular Weight1033.68 g/mol
Exact Mass1032.41
IUPAC Name(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H65ClN12O10S2/c1-4-50-38(62)29(8-5-15-51-45(48)49)53-42(66)34-20-27(59)23-58(34)44(68)30-13-17-69-18-14-36(61)52-31(19-25-9-11-26(46)12-10-25)39(63)55-32(21-28-7-6-16-70-28)41(65)57-37(24(2)3)43(67)56-33(22-35(47)60)40(64)54-30/h6-7,9-12,16,24,27,29-34,37,59H,4-5,8,13-15,17-23H2,1-3H3,(H2,47,60)(H,50,62)(H,52,61)(H,53,66)(H,54,64)(H,55,63)(H,56,67)(H,57,65)(H4,48,49,51)/t27-,29-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyQQGLOASVKXWIFD-ZABYNIIHSA-N
XLogP-1.69
TPSA351.73 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.68
LogP ≤ 5-1.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 118476357) is (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QQGLOASVKXWIFD-ZABYNIIHSA-N. The full InChI is InChI=1S/C45H65ClN12O10S2/c1-4-50-38(62)29(8-5-15-51-45(48)49)53-42(66)34-20-27(59)23-58(34)44(68)30-13-17-69-18-14-36(61)52-31(19-25-9-11-26(46)12-10-25)39(63)55-32(21-28-7-6-16-70-28)41(65)57-37(24(2)3)43(67)56-33(22-35(47)60)40(64)54-30/h6-7,9-12,16,24,27,29-34,37,59H,4-5,8,13-15,17-23H2,1-3H3,(H2,47,60)(H,50,62)(H,52,61)(H,53,66)(H,54,64)(H,55,63)(H,56,67)(H,57,65)(H4,48,49,51)/t27-,29-,30+,31+,32+,33+,34+,37+/m1/s1.
What are the key properties of (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1033.68 g/mol, XLogP of -1.69, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).