(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C34H47F2N5O9 — CID 10055571

IUPAC(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C34H47F2N5O9/c1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3/h6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48)/t23?,24-,26-,27-/m0/s1
InChIKeyQAEABJUHMPQYDU-PISHYYAPSA-N
MW707.77 g/mol
LogP2.47
Rot. Bonds16

About (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 10055571) has the molecular formula C34H47F2N5O9 and a molecular weight of 707.77 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID10055571
Molecular FormulaC34H47F2N5O9
Molecular Weight707.77 g/mol
Exact Mass707.33
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C34H47F2N5O9/c1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3/h6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48)/t23?,24-,26-,27-/m0/s1
InChIKeyQAEABJUHMPQYDU-PISHYYAPSA-N
XLogP2.47
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.77
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 10055571) is (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=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)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is QAEABJUHMPQYDU-PISHYYAPSA-N. The full InChI is InChI=1S/C34H47F2N5O9/c1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3/h6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48)/t23?,24-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 707.77 g/mol, XLogP of 2.47, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 10055571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).