(2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C47H69ClN12O9S2 — CID 172653419

About (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 172653419) has the molecular formula C47H69ClN12O9S2 and a molecular weight of 1045.73 g/mol. Its IUPAC name is (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 172653419
• Molecular Formula: C47H69ClN12O9S2
• Molecular Weight: 1045.73 g/mol
• Exact Mass: 1044.44
• IUPAC Name: (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)NC(C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
• InChI: InChI=1S/C47H69ClN12O9S2/c1-5-59(6-2)45(68)31(12-7-19-52-47(50)51)54-43(66)36-13-8-20-60(36)46(69)35-26-70-21-10-14-38(62)53-32(23-28-15-17-29(48)18-16-28)40(63)55-33(24-30-11-9-22-71-30)42(65)58-39(27(3)4)44(67)56-34(25-37(49)61)41(64)57-35/h9,11,15-18,22,27,31-36,39H,5-8,10,12-14,19-21,23-26H2,1-4H3,(H2,49,61)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,50,51,52)/t31-,32?,33+,34+,35?,36+,39?/m1/s1
• InChIKey: KELMVSJFGCWRLO-HTMJPKDISA-N
• XLogP: 0.07
• TPSA: 322.71 Ų
• H-Bond Donors: 9
• 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	0.07
H-Bond Donors ≤ 5	9
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-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 172653419) is (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)NC(C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1.

What is the InChIKey of (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KELMVSJFGCWRLO-HTMJPKDISA-N. The full InChI is InChI=1S/C47H69ClN12O9S2/c1-5-59(6-2)45(68)31(12-7-19-52-47(50)51)54-43(66)36-13-8-20-60(36)46(69)35-26-70-21-10-14-38(62)53-32(23-28-15-17-29(48)18-16-28)40(63)55-33(24-30-11-9-22-71-30)42(65)58-39(27(3)4)44(67)56-34(25-37(49)61)41(64)57-35/h9,11,15-18,22,27,31-36,39H,5-8,10,12-14,19-21,23-26H2,1-4H3,(H2,49,61)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,50,51,52)/t31-,32?,33+,34+,35?,36+,39?/m1/s1.

What are the key properties of (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1045.73 g/mol, XLogP of 0.07, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(6S,12S)-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172653419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).