1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C41H63N11O12S2 — CID 3274949

About 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 3274949) has the molecular formula C41H63N11O12S2 and a molecular weight of 966.15 g/mol. Its IUPAC name is 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 3274949
• Molecular Formula: C41H63N11O12S2
• Molecular Weight: 966.15 g/mol
• Exact Mass: 965.41
• IUPAC Name: 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(N)=O)C(C)CC)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC1=O
• InChI: InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)
• InChIKey: XMINXPSYULINQV-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 376.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.15
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 3274949) is 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(N)=O)C(C)CC)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC1=O.

What is the InChIKey of 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XMINXPSYULINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61).

What are the key properties of 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 966.15 g/mol, XLogP of -3.88, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3274949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).