(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C22H37N3O5 — CID 166636514

IUPAC(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H37N3O5/c1-14(2)11-18(25-21(29)30-17-5-8-22(3,4)9-6-17)20(28)24-16(13-26)12-15-7-10-23-19(15)27/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m0/s1
InChIKeyXHFNSYLYEFJVSM-BQFCYCMXSA-N
MW423.55 g/mol
LogP2.31
Rot. Bonds9

About (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 166636514) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID166636514
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H37N3O5/c1-14(2)11-18(25-21(29)30-17-5-8-22(3,4)9-6-17)20(28)24-16(13-26)12-15-7-10-23-19(15)27/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m0/s1
InChIKeyXHFNSYLYEFJVSM-BQFCYCMXSA-N
XLogP2.31
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 166636514) is (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is XHFNSYLYEFJVSM-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-14(2)11-18(25-21(29)30-17-5-8-22(3,4)9-6-17)20(28)24-16(13-26)12-15-7-10-23-19(15)27/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m0/s1.
What are the key properties of (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
(4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 423.55 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 166636514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).