(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid

(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid (PubChem CID 158158689) has the molecular formula C54H69N7O14S2 and a molecular weight of 1104.31 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid.

Molecular Properties

Compound Name	(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid
PubChem CID	158158689
Molecular Formula	C54H69N7O14S2
Molecular Weight	1104.31 g/mol
Exact Mass	1103.43
IUPAC Name	(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid
SMILES	COC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC1=O
InChI	InChI=1S/C54H69N7O14S2/c1-31(62)45-50(69)59-43(51(70)71)30-77-76-29-42(58-48(67)40(60-53(73)74-5)26-32-13-7-6-8-14-32)44(64)28-36(25-33-18-22-37(63)23-19-33)46(65)57-41(27-35-21-20-34-15-9-10-16-38(34)35)49(68)56-39(47(66)61-45)17-11-12-24-55-52(72)75-54(2,3)4/h6-10,13-16,18-19,21-23,31,36,39-43,45,62-63H,11-12,17,20,24-30H2,1-5H3,(H,55,72)(H,56,68)(H,57,65)(H,58,67)(H,59,69)(H,60,73)(H,61,66)(H,70,71)/t31-,36-,39+,40-,41-,42+,43+,45+/m1/s1
InChIKey	SNMJYVZVTQAYQI-PWHFBLCISA-N
XLogP	3.49
TPSA	316.99 Å²
H-Bond Donors	10
H-Bond Acceptors	15
Rotatable Bonds	16
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.31
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid (CID 158158689) is (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid is COC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC1=O.

What is the InChIKey of (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid?

The InChIKey is SNMJYVZVTQAYQI-PWHFBLCISA-N. The full InChI is InChI=1S/C54H69N7O14S2/c1-31(62)45-50(69)59-43(51(70)71)30-77-76-29-42(58-48(67)40(60-53(73)74-5)26-32-13-7-6-8-14-32)44(64)28-36(25-33-18-22-37(63)23-19-33)46(65)57-41(27-35-21-20-34-15-9-10-16-38(34)35)49(68)56-39(47(66)61-45)17-11-12-24-55-52(72)75-54(2,3)4/h6-10,13-16,18-19,21-23,31,36,39-43,45,62-63H,11-12,17,20,24-30H2,1-5H3,(H,55,72)(H,56,68)(H,57,65)(H,58,67)(H,59,69)(H,60,73)(H,61,66)(H,70,71)/t31-,36-,39+,40-,41-,42+,43+,45+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid?

Where does this data come from?

All data for (4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-19-[[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid is sourced from PubChem (CID 158158689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).