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

C36H55N5O9 — CID 6482453

IUPAC(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C36H55N5O9/c1-5-7-10-20-27(39-33(45)29(24-16-11-8-12-17-24)41-36(49)50-22-23(3)4)32(44)38-26(15-6-2)31(43)34(46)37-21-28(42)40-30(35(47)48)25-18-13-9-14-19-25/h9,13-14,18-19,23-24,26-27,29-30H,5-8,10-12,15-17,20-22H2,1-4H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKeyPVQNEPRTDDNIEP-AGDVDVTHSA-N
MW701.86 g/mol
LogP3.29
Rot. Bonds21

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

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 6482453) has the molecular formula C36H55N5O9 and a molecular weight of 701.86 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID6482453
Molecular FormulaC36H55N5O9
Molecular Weight701.86 g/mol
Exact Mass701.40
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C36H55N5O9/c1-5-7-10-20-27(39-33(45)29(24-16-11-8-12-17-24)41-36(49)50-22-23(3)4)32(44)38-26(15-6-2)31(43)34(46)37-21-28(42)40-30(35(47)48)25-18-13-9-14-19-25/h9,13-14,18-19,23-24,26-27,29-30H,5-8,10-12,15-17,20-22H2,1-4H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKeyPVQNEPRTDDNIEP-AGDVDVTHSA-N
XLogP3.29
TPSA209.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 6482453) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is PVQNEPRTDDNIEP-AGDVDVTHSA-N. The full InChI is InChI=1S/C36H55N5O9/c1-5-7-10-20-27(39-33(45)29(24-16-11-8-12-17-24)41-36(49)50-22-23(3)4)32(44)38-26(15-6-2)31(43)34(46)37-21-28(42)40-30(35(47)48)25-18-13-9-14-19-25/h9,13-14,18-19,23-24,26-27,29-30H,5-8,10-12,15-17,20-22H2,1-4H3,(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)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 701.86 g/mol, XLogP of 3.29, 21 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)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6482453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).