(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide

C33H37N5O4 — CID 58723562

IUPAC(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)COC1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C33H37N5O4/c1-22(28-20-35-29-13-6-5-12-27(28)29)31(32(40)36-25-11-7-8-23(18-25)19-34)37-30(39)21-42-26-14-16-38(17-15-26)33(41)24-9-3-2-4-10-24/h2-13,18,20,22,26,31,35H,14-17,19,21,34H2,1H3,(H,36,40)(H,37,39)/t22-,31+/m0/s1
InChIKeyUYYABUSWNSSDTC-WKRVVKTRSA-N
MW567.69 g/mol
LogP4.18
Rot. Bonds10

About (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide

(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide (PubChem CID 58723562) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound Name(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide
PubChem CID58723562
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)COC1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C33H37N5O4/c1-22(28-20-35-29-13-6-5-12-27(28)29)31(32(40)36-25-11-7-8-23(18-25)19-34)37-30(39)21-42-26-14-16-38(17-15-26)33(41)24-9-3-2-4-10-24/h2-13,18,20,22,26,31,35H,14-17,19,21,34H2,1H3,(H,36,40)(H,37,39)/t22-,31+/m0/s1
InChIKeyUYYABUSWNSSDTC-WKRVVKTRSA-N
XLogP4.18
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
CID 58724099
N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723991
N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-4-carboxamide
CID 58723961
N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 173203005
4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide
CID 58723887
4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58724054
N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723675
N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 154009000
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
N-[3-[4-(2-methoxyethoxy)piperidine-1-carbonyl]phenyl]-2-methylpropanamide
CID 131949645
[4-(aminomethyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone;hydrochloride
CID 119275315
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723892

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide?
The IUPAC name of (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide (CID 58723562) is (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide.
What is the SMILES notation for (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide?
The canonical SMILES for (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)COC1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1cccc(CN)c1.
What is the InChIKey of (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide?
The InChIKey is UYYABUSWNSSDTC-WKRVVKTRSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-22(28-20-35-29-13-6-5-12-27(28)29)31(32(40)36-25-11-7-8-23(18-25)19-34)37-30(39)21-42-26-14-16-38(17-15-26)33(41)24-9-3-2-4-10-24/h2-13,18,20,22,26,31,35H,14-17,19,21,34H2,1H3,(H,36,40)(H,37,39)/t22-,31+/m0/s1.
What are the key properties of (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide?
(2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide has a molecular weight of 567.69 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[3-(aminomethyl)phenyl]-2-[[2-(1-benzoylpiperidin-4-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 58723562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).