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

C56H72ClN13O13S2 — CID 130323068

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

(2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide (PubChem CID 130323068) has the molecular formula C56H72ClN13O13S2 and a molecular weight of 1234.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide
• PubChem CID: 130323068
• Molecular Formula: C56H72ClN13O13S2
• Molecular Weight: 1234.86 g/mol
• Exact Mass: 1233.45
• IUPAC Name: (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CC(N)=O)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/C56H72ClN13O13S2/c1-29(71)47-56(83)69-45(54(81)65-41(48(62)75)23-32-9-17-36(72)18-10-32)28-85-84-27-44(68-50(77)38(59)22-30-5-13-34(57)14-6-30)55(82)67-43(25-33-11-19-37(73)20-12-33)53(80)66-42(52(79)64-40(51(78)70-47)4-2-3-21-58)24-31-7-15-35(16-8-31)63-49(76)39(60)26-46(61)74/h5-20,29,38-45,47,71-73H,2-4,21-28,58-60H2,1H3,(H2,61,74)(H2,62,75)(H,63,76)(H,64,79)(H,65,81)(H,66,80)(H,67,82)(H,68,77)(H,69,83)(H,70,78)/t29-,38+,39+,40+,41-,42-,43+,44-,45+,47+/m1/s1
• InChIKey: CEQXTMCJRNRYLX-LYYUHNORSA-N
• XLogP: -1.73
• TPSA: 457.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.86
LogP ≤ 5	-1.73
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 (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide?

The IUPAC name of (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide (CID 130323068) is (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide?

The canonical SMILES for (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CC(N)=O)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 (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide?

The InChIKey is CEQXTMCJRNRYLX-LYYUHNORSA-N. The full InChI is InChI=1S/C56H72ClN13O13S2/c1-29(71)47-56(83)69-45(54(81)65-41(48(62)75)23-32-9-17-36(72)18-10-32)28-85-84-27-44(68-50(77)38(59)22-30-5-13-34(57)14-6-30)55(82)67-43(25-33-11-19-37(73)20-12-33)53(80)66-42(52(79)64-40(51(78)70-47)4-2-3-21-58)24-31-7-15-35(16-8-31)63-49(76)39(60)26-46(61)74/h5-20,29,38-45,47,71-73H,2-4,21-28,58-60H2,1H3,(H2,61,74)(H2,62,75)(H,63,76)(H,64,79)(H,65,81)(H,66,80)(H,67,82)(H,68,77)(H,69,83)(H,70,78)/t29-,38+,39+,40+,41-,42-,43+,44-,45+,47+/m1/s1.

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

(2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide has a molecular weight of 1234.86 g/mol, XLogP of -1.73, 22 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[4-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]methyl]phenyl]butanediamide is sourced from PubChem (CID 130323068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).