N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide

C25H27N5O5 — CID 34452958

IUPACN-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N5O5/c26-25(33)29-20(11-16-13-27-19-4-2-1-3-18(16)19)24(32)30-9-7-15(8-10-30)23(31)28-17-5-6-21-22(12-17)35-14-34-21/h1-6,12-13,15,20,27H,7-11,14H2,(H,28,31)(H3,26,29,33)/t20-/m0/s1
InChIKeyMUVJZLKIYGGGAZ-FQEVSTJZSA-N
MW477.52 g/mol
LogP2.35
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide (PubChem CID 34452958) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
PubChem CID34452958
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N5O5/c26-25(33)29-20(11-16-13-27-19-4-2-1-3-18(16)19)24(32)30-9-7-15(8-10-30)23(31)28-17-5-6-21-22(12-17)35-14-34-21/h1-6,12-13,15,20,27H,7-11,14H2,(H,28,31)(H3,26,29,33)/t20-/m0/s1
InChIKeyMUVJZLKIYGGGAZ-FQEVSTJZSA-N
XLogP2.35
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 34452964
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 40855341
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
[1-(2,6-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 17433076
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 98363170
2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
CID 4594562
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]furan-2-carboxamide
CID 110286471
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
1-(3-benzamido-3-phenylpropanoyl)-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 17482899

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide (CID 34452958) is N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide is NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide?
The InChIKey is MUVJZLKIYGGGAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O5/c26-25(33)29-20(11-16-13-27-19-4-2-1-3-18(16)19)24(32)30-9-7-15(8-10-30)23(31)28-17-5-6-21-22(12-17)35-14-34-21/h1-6,12-13,15,20,27H,7-11,14H2,(H,28,31)(H3,26,29,33)/t20-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 34452958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).