2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid

C35H59N5O9 — CID 10168922

IUPAC2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C35H59N5O9/c1-20(2)16-25(30(42)33(45)36-18-27(41)39-29(34(46)47)24-14-10-11-15-24)37-31(43)26(17-21(3)4)38-32(44)28(23-12-8-7-9-13-23)40-35(48)49-19-22(5)6/h20-26,28-29H,7-19H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29?/m0/s1
InChIKeyQBFPXNRIFFFLOQ-LIDKWOEOSA-N
MW693.88 g/mol
LogP2.82
Rot. Bonds19

About 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid

2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid (PubChem CID 10168922) has the molecular formula C35H59N5O9 and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid
PubChem CID10168922
Molecular FormulaC35H59N5O9
Molecular Weight693.88 g/mol
Exact Mass693.43
IUPAC Name2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C35H59N5O9/c1-20(2)16-25(30(42)33(45)36-18-27(41)39-29(34(46)47)24-14-10-11-15-24)37-31(43)26(17-21(3)4)38-32(44)28(23-12-8-7-9-13-23)40-35(48)49-19-22(5)6/h20-26,28-29H,7-19H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29?/m0/s1
InChIKeyQBFPXNRIFFFLOQ-LIDKWOEOSA-N
XLogP2.82
TPSA209.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid?
The IUPAC name of 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid (CID 10168922) is 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid.
What is the SMILES notation for 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid?
The canonical SMILES for 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid is CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCC1)C1CCCCC1.
What is the InChIKey of 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid?
The InChIKey is QBFPXNRIFFFLOQ-LIDKWOEOSA-N. The full InChI is InChI=1S/C35H59N5O9/c1-20(2)16-25(30(42)33(45)36-18-27(41)39-29(34(46)47)24-14-10-11-15-24)37-31(43)26(17-21(3)4)38-32(44)28(23-12-8-7-9-13-23)40-35(48)49-19-22(5)6/h20-26,28-29H,7-19H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29?/m0/s1.
What are the key properties of 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid?
2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid has a molecular weight of 693.88 g/mol, XLogP of 2.82, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid is sourced from PubChem (CID 10168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).