3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid

C45H70N12O13S2 — CID 56675036

About 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid

3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid (PubChem CID 56675036) has the molecular formula C45H70N12O13S2 and a molecular weight of 1051.26 g/mol. Its IUPAC name is 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
• PubChem CID: 56675036
• Molecular Formula: C45H70N12O13S2
• Molecular Weight: 1051.26 g/mol
• Exact Mass: 1050.46
• IUPAC Name: 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C45H70N12O13S2/c1-5-23(2)35-42(68)52-27(15-16-34(61)62)38(64)53-29(20-32(47)59)39(65)55-30(44(70)57-18-8-10-31(57)41(67)51-26(9-6-7-17-46)37(63)50-21-33(48)60)22-71-72-45(3,4)36(49)43(69)54-28(40(66)56-35)19-24-11-13-25(58)14-12-24/h11-14,23,26-31,35-36,58H,5-10,15-22,46,49H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,63)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,55,65)(H,56,66)(H,61,62)/t23-,26+,27-,28-,29+,30+,31-,35+,36+/m1/s1
• InChIKey: IFOWJNCHQURXSV-ASWZRQDNSA-N
• XLogP: -3.15
• TPSA: 419.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.26
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid (CID 56675036) is 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid?

The InChIKey is IFOWJNCHQURXSV-ASWZRQDNSA-N. The full InChI is InChI=1S/C45H70N12O13S2/c1-5-23(2)35-42(68)52-27(15-16-34(61)62)38(64)53-29(20-32(47)59)39(65)55-30(44(70)57-18-8-10-31(57)41(67)51-26(9-6-7-17-46)37(63)50-21-33(48)60)22-71-72-45(3,4)36(49)43(69)54-28(40(66)56-35)19-24-11-13-25(58)14-12-24/h11-14,23,26-31,35-36,58H,5-10,15-22,46,49H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,63)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,55,65)(H,56,66)(H,61,62)/t23-,26+,27-,28-,29+,30+,31-,35+,36+/m1/s1.

What are the key properties of 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid?

3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid has a molecular weight of 1051.26 g/mol, XLogP of -3.15, 19 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10R,13S,16R,19S)-19-amino-4-[(2R)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid is sourced from PubChem (CID 56675036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).