(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C48H72N6O9 — CID 118707031

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)C1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C48H72N6O9/c1-31(2)27-37(50-42(56)36(54-47(62)63-48(5,6)7)25-17-18-26-49-41(55)35-23-15-10-16-24-35)43(57)52-39(29-33-19-11-8-12-20-33)45(59)51-38(28-32(3)4)44(58)53-40(46(60)61)30-34-21-13-9-14-22-34/h8-9,11-14,19-22,31-32,35-40H,10,15-18,23-30H2,1-7H3,(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,53,58)(H,54,62)(H,60,61)/t36-,37+,38+,39-,40-/m0/s1
InChIKeyWYLIJSCLKYCRCO-LQLYUYJQSA-N
MW877.14 g/mol
LogP5.35
Rot. Bonds24

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118707031) has the molecular formula C48H72N6O9 and a molecular weight of 877.14 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID118707031
Molecular FormulaC48H72N6O9
Molecular Weight877.14 g/mol
Exact Mass876.54
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)C1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C48H72N6O9/c1-31(2)27-37(50-42(56)36(54-47(62)63-48(5,6)7)25-17-18-26-49-41(55)35-23-15-10-16-24-35)43(57)52-39(29-33-19-11-8-12-20-33)45(59)51-38(28-32(3)4)44(58)53-40(46(60)61)30-34-21-13-9-14-22-34/h8-9,11-14,19-22,31-32,35-40H,10,15-18,23-30H2,1-7H3,(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,53,58)(H,54,62)(H,60,61)/t36-,37+,38+,39-,40-/m0/s1
InChIKeyWYLIJSCLKYCRCO-LQLYUYJQSA-N
XLogP5.35
TPSA221.13 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.14
LogP ≤ 55.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155783202
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperidin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137432996
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 118707031) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)C1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WYLIJSCLKYCRCO-LQLYUYJQSA-N. The full InChI is InChI=1S/C48H72N6O9/c1-31(2)27-37(50-42(56)36(54-47(62)63-48(5,6)7)25-17-18-26-49-41(55)35-23-15-10-16-24-35)43(57)52-39(29-33-19-11-8-12-20-33)45(59)51-38(28-32(3)4)44(58)53-40(46(60)61)30-34-21-13-9-14-22-34/h8-9,11-14,19-22,31-32,35-40H,10,15-18,23-30H2,1-7H3,(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,53,58)(H,54,62)(H,60,61)/t36-,37+,38+,39-,40-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 877.14 g/mol, XLogP of 5.35, 24 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118707031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).