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

C60H78ClN11O13S2 — CID 130323150

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

(4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 130323150) has the molecular formula C60H78ClN11O13S2 and a molecular weight of 1260.93 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 130323150
• Molecular Formula: C60H78ClN11O13S2
• Molecular Weight: 1260.93 g/mol
• Exact Mass: 1259.49
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CC(C)(C)C)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/C60H78ClN11O13S2/c1-33(73)50-59(85)71-48(57(83)67-43(52(63)78)26-36-13-21-40(74)22-14-36)32-87-86-31-47(70-54(80)44(65-49(76)30-60(2,3)4)27-35-11-19-39(61)20-12-35)58(84)69-46(29-37-15-23-41(75)24-16-37)56(82)68-45(28-34-9-17-38(18-10-34)51(62)77)55(81)66-42(53(79)72-50)8-6-7-25-64-5/h9-24,33,42-48,50,64,73-75H,6-8,25-32H2,1-5H3,(H2,62,77)(H2,63,78)(H,65,76)(H,66,81)(H,67,83)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,79)/t33-,42+,43-,44+,45-,46+,47-,48+,50+/m1/s1
• InChIKey: SOSMTNYAJRVIDB-PKIAKEHASA-N
• XLogP: 1.09
• TPSA: 391.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.93
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 130323150) is (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

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

The canonical SMILES for (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CNCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CC(C)(C)C)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,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is SOSMTNYAJRVIDB-PKIAKEHASA-N. The full InChI is InChI=1S/C60H78ClN11O13S2/c1-33(73)50-59(85)71-48(57(83)67-43(52(63)78)26-36-13-21-40(74)22-14-36)32-87-86-31-47(70-54(80)44(65-49(76)30-60(2,3)4)27-35-11-19-39(61)20-12-35)58(84)69-46(29-37-15-23-41(75)24-16-37)56(82)68-45(28-34-9-17-38(18-10-34)51(62)77)55(81)66-42(53(79)72-50)8-6-7-25-64-5/h9-24,33,42-48,50,64,73-75H,6-8,25-32H2,1-5H3,(H2,62,77)(H2,63,78)(H,65,76)(H,66,81)(H,67,83)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,79)/t33-,42+,43-,44+,45-,46+,47-,48+,50+/m1/s1.

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

(4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1260.93 g/mol, XLogP of 1.09, 22 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-19-[[(2S)-3-(4-chlorophenyl)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 130323150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).