(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C36H53N5O9 — CID 6482454

IUPAC(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C36H53N5O9/c1-4-12-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-17-9-6-10-18-25)38-32(44)27(19-23-13-11-14-23)39-33(45)29(24-15-7-5-8-16-24)41-36(49)50-21-22(2)3/h6,9-10,17-18,22-24,26-27,29-30H,4-5,7-8,11-16,19-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKeyUWVAIHDUFUEXNR-AGDVDVTHSA-N
MW699.85 g/mol
LogP2.90
Rot. Bonds19

About (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 6482454) has the molecular formula C36H53N5O9 and a molecular weight of 699.85 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID6482454
Molecular FormulaC36H53N5O9
Molecular Weight699.85 g/mol
Exact Mass699.38
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C36H53N5O9/c1-4-12-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-17-9-6-10-18-25)38-32(44)27(19-23-13-11-14-23)39-33(45)29(24-15-7-5-8-16-24)41-36(49)50-21-22(2)3/h6,9-10,17-18,22-24,26-27,29-30H,4-5,7-8,11-16,19-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKeyUWVAIHDUFUEXNR-AGDVDVTHSA-N
XLogP2.90
TPSA209.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Related Compounds

Mmi-175
CID 449218
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine
CID 125628
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-3-(1,3-dithiolan-2-yl)propanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 6482447
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-3-(1,3-dioxolan-2-yl)propanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 6482450
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-3-(1,3-dioxan-2-yl)propanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 6482451
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-3-cyclopropylpropanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 6482455
(2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S,12E)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadec-12-en-7-yl]formamido}octanamide
CID 6918820
tert-butyl N-[(1S)-1-{[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamate
CID 11083054
tert-butyl N-[(1S)-1-{[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamate
CID 11146809
isobutyl N-[(1S)-1-cyclohexyl-2-[[(1S)-1-(cyclopropylmethyl)-2-[[1-(cyclopropylmethyl)-3-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2,3-dioxo-propyl]amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]carbamate
CID 11571291
(2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclotetradecan-7-yl]formamido}octanamide
CID 23644698
tert-butyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 6482454) is (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is UWVAIHDUFUEXNR-AGDVDVTHSA-N. The full InChI is InChI=1S/C36H53N5O9/c1-4-12-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-17-9-6-10-18-25)38-32(44)27(19-23-13-11-14-23)39-33(45)29(24-15-7-5-8-16-24)41-36(49)50-21-22(2)3/h6,9-10,17-18,22-24,26-27,29-30H,4-5,7-8,11-16,19-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 699.85 g/mol, XLogP of 2.90, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6482454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).