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

C55H71ClN12O13S2 — CID 167022173

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

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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 167022173) has the molecular formula C55H71ClN12O13S2 and a molecular weight of 1207.83 g/mol. Its IUPAC name is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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: 167022173
• Molecular Formula: C55H71ClN12O13S2
• Molecular Weight: 1207.83 g/mol
• Exact Mass: 1206.44
• IUPAC Name: (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CO)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C55H71ClN12O13S2/c1-29(70)46-55(81)67-45(53(79)63-41(47(60)73)23-32-9-17-36(71)18-10-32)28-83-82-27-44(66-48(74)38(58)22-30-5-13-34(56)14-6-30)54(80)65-43(25-33-11-19-37(72)20-12-33)52(78)64-42(51(77)62-40(50(76)68-46)4-2-3-21-57)24-31-7-15-35(16-8-31)61-49(75)39(59)26-69/h5-20,29,38-46,69-72H,2-4,21-28,57-59H2,1H3,(H2,60,73)(H,61,75)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,74)(H,67,81)(H,68,76)/t29?,38-,39-,40-,41+,42+,43-,44+,45-,46?/m0/s1
• InChIKey: ZZMFBZWJBOHDFA-RXUZVASMSA-N
• XLogP: -1.61
• TPSA: 434.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.83
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 167022173) is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CO)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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 ZZMFBZWJBOHDFA-RXUZVASMSA-N. The full InChI is InChI=1S/C55H71ClN12O13S2/c1-29(70)46-55(81)67-45(53(79)63-41(47(60)73)23-32-9-17-36(71)18-10-32)28-83-82-27-44(66-48(74)38(58)22-30-5-13-34(56)14-6-30)54(80)65-43(25-33-11-19-37(72)20-12-33)52(78)64-42(51(77)62-40(50(76)68-46)4-2-3-21-57)24-31-7-15-35(16-8-31)61-49(75)39(59)26-69/h5-20,29,38-46,69-72H,2-4,21-28,57-59H2,1H3,(H2,60,73)(H,61,75)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,74)(H,67,81)(H,68,76)/t29?,38-,39-,40-,41+,42+,43-,44+,45-,46?/m0/s1.

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

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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 1207.83 g/mol, XLogP of -1.61, 21 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]phenyl]methyl]-7-(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 167022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).