(4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide

C60H75ClN10O14S2 — CID 157252879

About (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide (PubChem CID 157252879) has the molecular formula C60H75ClN10O14S2 and a molecular weight of 1259.90 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide
• PubChem CID: 157252879
• Molecular Formula: C60H75ClN10O14S2
• Molecular Weight: 1259.90 g/mol
• Exact Mass: 1258.46
• IUPAC Name: (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide
• SMILES: CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](NC(=O)[C@@H](CC(=O)CNC(C)=O)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C60H75ClN10O14S2/c1-33(72)52-60(85)70-50(59(84)67-47(54(63)79)26-38-13-21-44(75)22-14-38)32-87-86-31-49(69-55(80)40(28-45(76)30-65-34(2)73)24-35-9-17-42(61)18-10-35)51(77)29-41(25-36-11-19-43(74)20-12-36)56(81)68-48(27-37-7-15-39(16-8-37)53(62)78)58(83)66-46(57(82)71-52)6-4-5-23-64-3/h7-22,33,40-41,46-50,52,64,72,74-75H,4-6,23-32H2,1-3H3,(H2,62,78)(H2,63,79)(H,65,73)(H,66,83)(H,67,84)(H,68,81)(H,69,80)(H,70,85)(H,71,82)/t33-,40-,41-,46+,47-,48-,49-,50+,52+/m1/s1
• InChIKey: AWNRHXXBGVDHMV-DOTAFCQXSA-N
• XLogP: 0.97
• TPSA: 396.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.90
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide (CID 157252879) is (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide is CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](NC(=O)[C@@H](CC(=O)CNC(C)=O)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide?

The InChIKey is AWNRHXXBGVDHMV-DOTAFCQXSA-N. The full InChI is InChI=1S/C60H75ClN10O14S2/c1-33(72)52-60(85)70-50(59(84)67-47(54(63)79)26-38-13-21-44(75)22-14-38)32-87-86-31-49(69-55(80)40(28-45(76)30-65-34(2)73)24-35-9-17-42(61)18-10-35)51(77)29-41(25-36-11-19-43(74)20-12-36)56(81)68-48(27-37-7-15-39(16-8-37)53(62)78)58(83)66-46(57(82)71-52)6-4-5-23-64-3/h7-22,33,40-41,46-50,52,64,72,74-75H,4-6,23-32H2,1-3H3,(H2,62,78)(H2,63,79)(H,65,73)(H,66,83)(H,67,84)(H,68,81)(H,69,80)(H,70,85)(H,71,82)/t33-,40-,41-,46+,47-,48-,49-,50+,52+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide has a molecular weight of 1259.90 g/mol, XLogP of 0.97, 24 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16R,19S)-19-[[(2R)-5-acetamido-2-[(4-chlorophenyl)methyl]-4-oxopentanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide is sourced from PubChem (CID 157252879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).