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

C23H39N3O5 — CID 166629560

IUPAC(4-propan-2-ylcyclohexyl) 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)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H39N3O5/c1-14(2)11-20(22(29)25-18(13-27)12-17-9-10-24-21(17)28)26-23(30)31-19-7-5-16(6-8-19)15(3)4/h13-20H,5-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18-,19?,20-/m0/s1
InChIKeyXTBZAMSAIJAUOI-DHRHBVOQSA-N
MW437.58 g/mol
LogP2.55
Rot. Bonds10

About (4-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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 166629560) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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 CID166629560
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Name(4-propan-2-ylcyclohexyl) 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)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H39N3O5/c1-14(2)11-20(22(29)25-18(13-27)12-17-9-10-24-21(17)28)26-23(30)31-19-7-5-16(6-8-19)15(3)4/h13-20H,5-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18-,19?,20-/m0/s1
InChIKeyXTBZAMSAIJAUOI-DHRHBVOQSA-N
XLogP2.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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 166629560) is (4-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (4-propan-2-ylcyclohexyl) 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 XTBZAMSAIJAUOI-DHRHBVOQSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-14(2)11-20(22(29)25-18(13-27)12-17-9-10-24-21(17)28)26-23(30)31-19-7-5-16(6-8-19)15(3)4/h13-20H,5-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18-,19?,20-/m0/s1.
What are the key properties of (4-propan-2-ylcyclohexyl) 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-propan-2-ylcyclohexyl) 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 437.58 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl) 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 166629560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).