(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C67H74N12O10S2 — CID 45273131

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 45273131) has the molecular formula C67H74N12O10S2 and a molecular weight of 1271.54 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 45273131
• Molecular Formula: C67H74N12O10S2
• Molecular Weight: 1271.54 g/mol
• Exact Mass: 1270.51
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C67H74N12O10S2/c1-79(67(89)49-30-29-45-19-9-11-21-48(45)37-49)59-66(88)72-51(22-12-13-31-68)61(83)74-53(34-40-14-4-2-5-15-40)62(84)77-56(64(86)73-52(58(71)81)36-43-25-26-44-18-8-10-20-47(44)32-43)39-91-90-38-55(65(87)75-54(63(85)78-59)35-41-16-6-3-7-17-41)76-60(82)50(69)33-42-23-27-46(28-24-42)57(70)80/h2-11,14-21,23-30,32,37,50-56,59H,12-13,22,31,33-36,38-39,68-69H2,1H3,(H2,70,80)(H2,71,81)(H,72,88)(H,73,86)(H,74,83)(H,75,87)(H,76,82)(H,77,84)(H,78,85)/t50-,51-,52-,53-,54-,55+,56-,59+/m0/s1
• InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
• XLogP: 2.82
• TPSA: 362.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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 (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 45273131) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is DYTJXQNGJXFRFI-WVYQZIAPSA-N. The full InChI is InChI=1S/C67H74N12O10S2/c1-79(67(89)49-30-29-45-19-9-11-21-48(45)37-49)59-66(88)72-51(22-12-13-31-68)61(83)74-53(34-40-14-4-2-5-15-40)62(84)77-56(64(86)73-52(58(71)81)36-43-25-26-44-18-8-10-20-47(44)32-43)39-91-90-38-55(65(87)75-54(63(85)78-59)35-41-16-6-3-7-17-41)76-60(82)50(69)33-42-23-27-46(28-24-42)57(70)80/h2-11,14-21,23-30,32,37,50-56,59H,12-13,22,31,33-36,38-39,68-69H2,1H3,(H2,70,80)(H2,71,81)(H,72,88)(H,73,86)(H,74,83)(H,75,87)(H,76,82)(H,77,84)(H,78,85)/t50-,51-,52-,53-,54-,55+,56-,59+/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1271.54 g/mol, XLogP of 2.82, 20 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 45273131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).