(2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid

C77H105N15O16S3 — CID 158253928

About (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid

(2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid (PubChem CID 158253928) has the molecular formula C77H105N15O16S3 and a molecular weight of 1592.98 g/mol. Its IUPAC name is (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid
• PubChem CID: 158253928
• Molecular Formula: C77H105N15O16S3
• Molecular Weight: 1592.98 g/mol
• Exact Mass: 1591.70
• IUPAC Name: (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid
• SMILES: CC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)[C@@H](Cc2ccc(NC(=S)N[C@H](Cc3ccccc3)C(=O)C[C@H]3CSSC[C@@H](C(=O)C[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)cc2)CN(CC(N)=O)CC1
• InChI: InChI=1S/C77H105N15O16S3/c1-46(93)39-89-25-26-90(41-69(79)100)29-30-92(43-71(81)102)55(40-91(28-27-89)42-70(80)101)31-50-16-20-54(21-17-50)83-77(109)88-62(32-49-11-5-4-6-12-49)66(97)35-53-44-110-111-45-65(68(99)37-59(48(3)95)76(107)108)87-73(104)58(47(2)94)36-67(98)61(15-9-10-24-78)84-75(106)64(34-52-38-82-60-14-8-7-13-57(52)60)86-74(105)63(85-72(53)103)33-51-18-22-56(96)23-19-51/h4-8,11-14,16-23,38,47-48,53,55,58-59,61-65,82,94-96H,9-10,15,24-37,39-45,78H2,1-3H3,(H2,79,100)(H2,80,101)(H2,81,102)(H,84,106)(H,85,103)(H,86,105)(H,87,104)(H,107,108)(H2,83,88,109)/t47-,48-,53+,55+,58+,59+,61+,62-,63+,64-,65+/m1/s1
• InChIKey: JPYKWSYCTYLGCX-AODJNSFISA-N
• XLogP: 0.47
• TPSA: 490.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.98
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid (CID 158253928) is (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid is CC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)[C@@H](Cc2ccc(NC(=S)N[C@H](Cc3ccccc3)C(=O)C[C@H]3CSSC[C@@H](C(=O)C[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)cc2)CN(CC(N)=O)CC1.

What is the InChIKey of (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid?

The InChIKey is JPYKWSYCTYLGCX-AODJNSFISA-N. The full InChI is InChI=1S/C77H105N15O16S3/c1-46(93)39-89-25-26-90(41-69(79)100)29-30-92(43-71(81)102)55(40-91(28-27-89)42-70(80)101)31-50-16-20-54(21-17-50)83-77(109)88-62(32-49-11-5-4-6-12-49)66(97)35-53-44-110-111-45-65(68(99)37-59(48(3)95)76(107)108)87-73(104)58(47(2)94)36-67(98)61(15-9-10-24-78)84-75(106)64(34-52-38-82-60-14-8-7-13-57(52)60)86-74(105)63(85-72(53)103)33-51-18-22-56(96)23-19-51/h4-8,11-14,16-23,38,47-48,53,55,58-59,61-65,82,94-96H,9-10,15,24-37,39-45,78H2,1-3H3,(H2,79,100)(H2,80,101)(H2,81,102)(H,84,106)(H,85,103)(H,86,105)(H,87,104)(H,107,108)(H2,83,88,109)/t47-,48-,53+,55+,58+,59+,61+,62-,63+,64-,65+/m1/s1.

What are the key properties of (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid?

(2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid has a molecular weight of 1592.98 g/mol, XLogP of 0.47, 31 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[4-[[(2S)-1,4,10-tris(2-amino-2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,2-dithia-5,11,14,17-tetrazacycloicos-4-yl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoic acid is sourced from PubChem (CID 158253928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).