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

C57H69N13O13S2 — CID 44560861

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 44560861) has the molecular formula C57H69N13O13S2 and a molecular weight of 1208.39 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 44560861
• Molecular Formula: C57H69N13O13S2
• Molecular Weight: 1208.39 g/mol
• Exact Mass: 1207.46
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
• InChI: InChI=1S/C57H69N13O13S2/c1-31(71)48-56(80)68-47(54(78)64-43(49(60)73)28-35-9-16-36-6-2-3-7-37(36)24-35)30-85-84-29-46(67-50(74)41(59)25-32-12-19-39(20-13-32)70(82)83)55(79)66-45(27-34-14-21-40(72)22-15-34)53(77)65-44(26-33-10-17-38(18-11-33)62-57(61)81)52(76)63-42(51(75)69-48)8-4-5-23-58/h2-3,6-7,9-22,24,31,41-48,71-72H,4-5,8,23,25-30,58-59H2,1H3,(H2,60,73)(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H,67,74)(H,68,80)(H,69,75)(H3,61,62,81)/t31-,41-,42+,43+,44-,45+,46-,47+,48+/m1/s1
• InChIKey: HOAQFSRQYFNWHM-REVPGNRISA-N
• XLogP: 0.33
• TPSA: 437.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.39
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 44560861) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O.

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

The InChIKey is HOAQFSRQYFNWHM-REVPGNRISA-N. The full InChI is InChI=1S/C57H69N13O13S2/c1-31(71)48-56(80)68-47(54(78)64-43(49(60)73)28-35-9-16-36-6-2-3-7-37(36)24-35)30-85-84-29-46(67-50(74)41(59)25-32-12-19-39(20-13-32)70(82)83)55(79)66-45(27-34-14-21-40(72)22-15-34)53(77)65-44(26-33-10-17-38(18-11-33)62-57(61)81)52(76)63-42(51(75)69-48)8-4-5-23-58/h2-3,6-7,9-22,24,31,41-48,71-72H,4-5,8,23,25-30,58-59H2,1H3,(H2,60,73)(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H,67,74)(H,68,80)(H,69,75)(H3,61,62,81)/t31-,41-,42+,43+,44-,45+,46-,47+,48+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1208.39 g/mol, XLogP of 0.33, 20 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 44560861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).