(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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 162177367) has the molecular formula C67H77N7O14S2 and a molecular weight of 1268.52 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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	162177367
Molecular Formula	C67H77N7O14S2
Molecular Weight	1268.52 g/mol
Exact Mass	1267.50
IUPAC Name	(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSSC[C@@H](C(=O)O)NC1=O
InChI	InChI=1S/C67H77N7O14S2/c1-39(75)58-63(82)72-56(64(83)84)38-90-89-37-55(71-61(80)53(33-40-16-6-5-7-17-40)73-66(86)87-36-51-49-22-12-10-20-47(49)48-21-11-13-23-50(48)51)57(77)35-44(32-41-25-29-45(76)30-26-41)59(78)70-54(34-43-28-27-42-18-8-9-19-46(42)43)62(81)69-52(60(79)74-58)24-14-15-31-68-65(85)88-67(2,3)4/h5-13,16-23,25-26,28-30,39,44,51-56,58,75-76H,14-15,24,27,31-38H2,1-4H3,(H,68,85)(H,69,81)(H,70,78)(H,71,80)(H,72,82)(H,73,86)(H,74,79)(H,83,84)/t39-,44-,52+,53-,54-,55+,56+,58+/m1/s1
InChIKey	LFTVXGWCAIKJIQ-CPDKOCGGSA-N
XLogP	6.67
TPSA	316.99 Å²
H-Bond Donors	10
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.52
LogP ≤ 5	6.67
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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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 162177367) is (4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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 C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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 LFTVXGWCAIKJIQ-CPDKOCGGSA-N. The full InChI is InChI=1S/C67H77N7O14S2/c1-39(75)58-63(82)72-56(64(83)84)38-90-89-37-55(71-61(80)53(33-40-16-6-5-7-17-40)73-66(86)87-36-51-49-22-12-10-20-47(49)48-21-11-13-23-50(48)51)57(77)35-44(32-41-25-29-45(76)30-26-41)59(78)70-54(34-43-28-27-42-18-8-9-19-46(42)43)62(81)69-52(60(79)74-58)24-14-15-31-68-65(85)88-67(2,3)4/h5-13,16-23,25-26,28-30,39,44,51-56,58,75-76H,14-15,24,27,31-38H2,1-4H3,(H,68,85)(H,69,81)(H,70,78)(H,71,80)(H,72,82)(H,73,86)(H,74,79)(H,83,84)/t39-,44-,52+,53-,54-,55+,56+,58+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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)-19-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-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 162177367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).