(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C34H46N4O6 — CID 91002576

IUPAC(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESC[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccccc2)CCCC1)c1ccccc1
InChIInChI=1S/C34H46N4O6/c1-26(28-14-6-3-7-15-28)36-31(40)30(39)29(16-8-11-19-35-32(41)38-20-22-43-23-21-38)37-33(42)44-25-34(17-9-10-18-34)24-27-12-4-2-5-13-27/h2-7,12-15,26,29H,8-11,16-25H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t26-,29+/m1/s1
InChIKeyMIFNOWPBQCGSAB-UHSQPCAPSA-N
MW606.76 g/mol
LogP4.54
Rot. Bonds14

About (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 91002576) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID91002576
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC Name(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESC[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccccc2)CCCC1)c1ccccc1
InChIInChI=1S/C34H46N4O6/c1-26(28-14-6-3-7-15-28)36-31(40)30(39)29(16-8-11-19-35-32(41)38-20-22-43-23-21-38)37-33(42)44-25-34(17-9-10-18-34)24-27-12-4-2-5-13-27/h2-7,12-15,26,29H,8-11,16-25H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t26-,29+/m1/s1
InChIKeyMIFNOWPBQCGSAB-UHSQPCAPSA-N
XLogP4.54
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 91002576) is (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccccc2)CCCC1)c1ccccc1.
What is the InChIKey of (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is MIFNOWPBQCGSAB-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-26(28-14-6-3-7-15-28)36-31(40)30(39)29(16-8-11-19-35-32(41)38-20-22-43-23-21-38)37-33(42)44-25-34(17-9-10-18-34)24-27-12-4-2-5-13-27/h2-7,12-15,26,29H,8-11,16-25H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t26-,29+/m1/s1.
What are the key properties of (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 606.76 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 91002576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).