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

C47H67N15O12S2 — CID 167048716

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

1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167048716) has the molecular formula C47H67N15O12S2 and a molecular weight of 1098.28 g/mol. Its IUPAC name is 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167048716
• Molecular Formula: C47H67N15O12S2
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.45
• IUPAC Name: 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCCC2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C47H67N15O12S2/c48-28-23-75-76-24-34(46(74)62-19-5-9-35(62)45(73)58-29(8-4-18-54-47(52)53)40(68)55-22-38(51)66)61-42(70)31(15-17-37(50)65)56-41(69)30(14-16-36(49)64)57-43(71)33(20-25-6-2-1-3-7-25)60-44(72)32(59-39(28)67)21-26-10-12-27(63)13-11-26/h1-3,6-7,10-13,28-35,63H,4-5,8-9,14-24,48H2,(H2,49,64)(H2,50,65)(H2,51,66)(H,55,68)(H,56,69)(H,57,71)(H,58,73)(H,59,67)(H,60,72)(H,61,70)(H4,52,53,54)/t28-,29-,30-,31-,32-,33-,34-,35?/m0/s1
• InChIKey: YNFLGUHURBPOFD-LOJWWCGESA-N
• XLogP: -5.01
• TPSA: 463.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 167048716) is 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCCC2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

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

The InChIKey is YNFLGUHURBPOFD-LOJWWCGESA-N. The full InChI is InChI=1S/C47H67N15O12S2/c48-28-23-75-76-24-34(46(74)62-19-5-9-35(62)45(73)58-29(8-4-18-54-47(52)53)40(68)55-22-38(51)66)61-42(70)31(15-17-37(50)65)56-41(69)30(14-16-36(49)64)57-43(71)33(20-25-6-2-1-3-7-25)60-44(72)32(59-39(28)67)21-26-10-12-27(63)13-11-26/h1-3,6-7,10-13,28-35,63H,4-5,8-9,14-24,48H2,(H2,49,64)(H2,50,65)(H2,51,66)(H,55,68)(H,56,69)(H,57,71)(H,58,73)(H,59,67)(H,60,72)(H,61,70)(H4,52,53,54)/t28-,29-,30-,31-,32-,33-,34-,35?/m0/s1.

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

1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1098.28 g/mol, XLogP of -5.01, 20 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).