(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide

C27H32N4O3 — CID 58843177

IUPAC(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide
SMILESCN(C)CCNC(=O)C[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O3/c1-31(2)18-17-28-26(32)20-23(19-21-9-5-3-6-10-21)30-27(33)29-22-13-15-25(16-14-22)34-24-11-7-4-8-12-24/h3-16,23H,17-20H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyGTNPDYXFSWWLRJ-QHCPKHFHSA-N
MW460.58 g/mol
LogP4.28
Rot. Bonds11

About (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide

(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide (PubChem CID 58843177) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide
PubChem CID58843177
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide
SMILESCN(C)CCNC(=O)C[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O3/c1-31(2)18-17-28-26(32)20-23(19-21-9-5-3-6-10-21)30-27(33)29-22-13-15-25(16-14-22)34-24-11-7-4-8-12-24/h3-16,23H,17-20H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyGTNPDYXFSWWLRJ-QHCPKHFHSA-N
XLogP4.28
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide?
The IUPAC name of (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide (CID 58843177) is (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide?
The canonical SMILES for (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide is CN(C)CCNC(=O)C[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide?
The InChIKey is GTNPDYXFSWWLRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-31(2)18-17-28-26(32)20-23(19-21-9-5-3-6-10-21)30-27(33)29-22-13-15-25(16-14-22)34-24-11-7-4-8-12-24/h3-16,23H,17-20H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1.
What are the key properties of (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide?
(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide has a molecular weight of 460.58 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide is sourced from PubChem (CID 58843177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).