(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C35H51N5O9S2 — CID 6482447

IUPAC(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC1SCCS1)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/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-,29-/m0/s1
InChIKeyWSNJYSNNBVYSQQ-ZQSABATQSA-N
MW749.95 g/mol
LogP2.91
Rot. Bonds19

About (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 6482447) has the molecular formula C35H51N5O9S2 and a molecular weight of 749.95 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]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]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID6482447
Molecular FormulaC35H51N5O9S2
Molecular Weight749.95 g/mol
Exact Mass749.31
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC1SCCS1)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/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-,29-/m0/s1
InChIKeyWSNJYSNNBVYSQQ-ZQSABATQSA-N
XLogP2.91
TPSA209.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]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]-3-(1,3-dithiolan-2-yl)propanoyl]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]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 6482447) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]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]-3-(1,3-dithiolan-2-yl)propanoyl]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]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@H](CC1SCCS1)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)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is WSNJYSNNBVYSQQ-ZQSABATQSA-N. The full InChI is InChI=1S/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 749.95 g/mol, XLogP of 2.91, 19 rotatable bonds, 6 hydrogen bond donors, and 10 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]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6482447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).