(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C27H34N2O4 — CID 69232696

IUPAC(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1(Cc2ccccc2)CCC1
InChIInChI=1S/C27H34N2O4/c1-3-4-16-23(24(30)25(31)28-20(2)22-14-9-6-10-15-22)29(26(32)33)27(17-11-18-27)19-21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3,(H,28,31)(H,32,33)/t20-,23+/m1/s1
InChIKeyPQPBWFILDKFTJT-OFNKIYASSA-N
MW450.58 g/mol
LogP5.14
Rot. Bonds11

About (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 69232696) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
PubChem CID69232696
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1(Cc2ccccc2)CCC1
InChIInChI=1S/C27H34N2O4/c1-3-4-16-23(24(30)25(31)28-20(2)22-14-9-6-10-15-22)29(26(32)33)27(17-11-18-27)19-21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3,(H,28,31)(H,32,33)/t20-,23+/m1/s1
InChIKeyPQPBWFILDKFTJT-OFNKIYASSA-N
XLogP5.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The IUPAC name of (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 69232696) is (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.
What is the SMILES notation for (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The canonical SMILES for (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1(Cc2ccccc2)CCC1.
What is the InChIKey of (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The InChIKey is PQPBWFILDKFTJT-OFNKIYASSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-4-16-23(24(30)25(31)28-20(2)22-14-9-6-10-15-22)29(26(32)33)27(17-11-18-27)19-21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3,(H,28,31)(H,32,33)/t20-,23+/m1/s1.
What are the key properties of (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 450.58 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 69232696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).