(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide

C28H44N6O4 — CID 40620948

IUPAC(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1
InChIInChI=1S/C28H44N6O4/c1-5-31(6-2)25(35)21-11-9-17-33(19-21)27(37)29-23-13-15-24(16-14-23)30-28(38)34-18-10-12-22(20-34)26(36)32(7-3)8-4/h13-16,21-22H,5-12,17-20H2,1-4H3,(H,29,37)(H,30,38)/t21-,22-/m0/s1
InChIKeyGPFCZCVDCGSKEQ-VXKWHMMOSA-N
MW528.70 g/mol
LogP3.91
Rot. Bonds8

About (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide

(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide (PubChem CID 40620948) has the molecular formula C28H44N6O4 and a molecular weight of 528.70 g/mol. Its IUPAC name is (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
PubChem CID40620948
Molecular FormulaC28H44N6O4
Molecular Weight528.70 g/mol
Exact Mass528.34
IUPAC Name(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1
InChIInChI=1S/C28H44N6O4/c1-5-31(6-2)25(35)21-11-9-17-33(19-21)27(37)29-23-13-15-24(16-14-23)30-28(38)34-18-10-12-22(20-34)26(36)32(7-3)8-4/h13-16,21-22H,5-12,17-20H2,1-4H3,(H,29,37)(H,30,38)/t21-,22-/m0/s1
InChIKeyGPFCZCVDCGSKEQ-VXKWHMMOSA-N
XLogP3.91
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463
1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 2925009
3-N,3-N-diethyl-1-N-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
CID 72859203
3-N,3-N-diethyl-1-N-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 3872908
3-N-[2-(diethylamino)-2-oxoethyl]-3-N-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 51328766
1-N-(2,4-difluorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 42695569
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-ethyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24655711
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 126136195
methyl 4-[[(3R)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]-3-methylbenzoate
CID 97284330

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide (CID 40620948) is (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide is CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1.
What is the InChIKey of (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The InChIKey is GPFCZCVDCGSKEQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H44N6O4/c1-5-31(6-2)25(35)21-11-9-17-33(19-21)27(37)29-23-13-15-24(16-14-23)30-28(38)34-18-10-12-22(20-34)26(36)32(7-3)8-4/h13-16,21-22H,5-12,17-20H2,1-4H3,(H,29,37)(H,30,38)/t21-,22-/m0/s1.
What are the key properties of (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide has a molecular weight of 528.70 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 40620948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).