(2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C47H69ClN12O9S2 — CID 118476335

About (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118476335) has the molecular formula C47H69ClN12O9S2 and a molecular weight of 1045.73 g/mol. Its IUPAC name is (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 118476335
• Molecular Formula: C47H69ClN12O9S2
• Molecular Weight: 1045.73 g/mol
• Exact Mass: 1044.44
• IUPAC Name: (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=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
• InChI: InChI=1S/C47H69ClN12O9S2/c1-26(2)25-53-40(63)31(9-5-17-52-47(50)51)55-44(67)36-10-6-18-60(36)46(69)32-15-20-70-21-16-38(62)54-33(22-28-11-13-29(48)14-12-28)41(64)57-34(23-30-8-7-19-71-30)43(66)59-39(27(3)4)45(68)58-35(24-37(49)61)42(65)56-32/h7-8,11-14,19,26-27,31-36,39H,5-6,9-10,15-18,20-25H2,1-4H3,(H2,49,61)(H,53,63)(H,54,62)(H,55,67)(H,56,65)(H,57,64)(H,58,68)(H,59,66)(H4,50,51,52)/t31-,32+,33+,34+,35+,36+,39+/m1/s1
• InChIKey: PBPVZICYPREQCO-MLMVTELGSA-N
• XLogP: -0.03
• TPSA: 331.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.73
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 118476335) is (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=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)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PBPVZICYPREQCO-MLMVTELGSA-N. The full InChI is InChI=1S/C47H69ClN12O9S2/c1-26(2)25-53-40(63)31(9-5-17-52-47(50)51)55-44(67)36-10-6-18-60(36)46(69)32-15-20-70-21-16-38(62)54-33(22-28-11-13-29(48)14-12-28)41(64)57-34(23-30-8-7-19-71-30)43(66)59-39(27(3)4)45(68)58-35(24-37(49)61)42(65)56-32/h7-8,11-14,19,26-27,31-36,39H,5-6,9-10,15-18,20-25H2,1-4H3,(H2,49,61)(H,53,63)(H,54,62)(H,55,67)(H,56,65)(H,57,64)(H,58,68)(H,59,66)(H4,50,51,52)/t31-,32+,33+,34+,35+,36+,39+/m1/s1.

What are the key properties of (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1045.73 g/mol, XLogP of -0.03, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118476335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).