(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C44H63ClN12O9S2 — CID 118476341

IUPAC(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=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/C44H63ClN12O9S2/c1-24(2)36-42(65)54-31(22-34(46)58)39(62)55-32(43(66)57-17-5-10-33(57)41(64)52-28(37(60)49-3)9-4-16-50-44(47)48)23-67-18-7-11-35(59)51-29(20-25-12-14-26(45)15-13-25)38(61)53-30(40(63)56-36)21-27-8-6-19-68-27/h6,8,12-15,19,24,28-33,36H,4-5,7,9-11,16-18,20-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1
InChIKeyLAFMJQTZSZZYJE-RSLIBYSRSA-N
MW1003.65 g/mol
LogP-1.06
Rot. Bonds15

About (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118476341) has the molecular formula C44H63ClN12O9S2 and a molecular weight of 1003.65 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID118476341
Molecular FormulaC44H63ClN12O9S2
Molecular Weight1003.65 g/mol
Exact Mass1002.40
IUPAC Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=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/C44H63ClN12O9S2/c1-24(2)36-42(65)54-31(22-34(46)58)39(62)55-32(43(66)57-17-5-10-33(57)41(64)52-28(37(60)49-3)9-4-16-50-44(47)48)23-67-18-7-11-35(59)51-29(20-25-12-14-26(45)15-13-25)38(61)53-30(40(63)56-36)21-27-8-6-19-68-27/h6,8,12-15,19,24,28-33,36H,4-5,7,9-11,16-18,20-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1
InChIKeyLAFMJQTZSZZYJE-RSLIBYSRSA-N
XLogP-1.06
TPSA331.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.65
LogP ≤ 5-1.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 118476341) is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=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)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LAFMJQTZSZZYJE-RSLIBYSRSA-N. The full InChI is InChI=1S/C44H63ClN12O9S2/c1-24(2)36-42(65)54-31(22-34(46)58)39(62)55-32(43(66)57-17-5-10-33(57)41(64)52-28(37(60)49-3)9-4-16-50-44(47)48)23-67-18-7-11-35(59)51-29(20-25-12-14-26(45)15-13-25)38(61)53-30(40(63)56-36)21-27-8-6-19-68-27/h6,8,12-15,19,24,28-33,36H,4-5,7,9-11,16-18,20-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1.
What are the key properties of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1003.65 g/mol, XLogP of -1.06, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).