(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide

C30H32N8O3 — CID 46176994

IUPAC(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(N)=O
InChIInChI=1S/C30H32N8O3/c1-21(39)37-27(30(41)36-18-28(31)40)16-22-11-12-24(35-17-22)20-38(19-23-8-2-5-13-32-23)29(25-9-3-6-14-33-25)26-10-4-7-15-34-26/h2-15,17,27,29H,16,18-20H2,1H3,(H2,31,40)(H,36,41)(H,37,39)/t27-/m0/s1
InChIKeyPEXJGPFDFFXUPX-MHZLTWQESA-N
MW552.64 g/mol
LogP1.71
Rot. Bonds13

About (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide

(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide (PubChem CID 46176994) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide
PubChem CID46176994
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(N)=O
InChIInChI=1S/C30H32N8O3/c1-21(39)37-27(30(41)36-18-28(31)40)16-22-11-12-24(35-17-22)20-38(19-23-8-2-5-13-32-23)29(25-9-3-6-14-33-25)26-10-4-7-15-34-26/h2-15,17,27,29H,16,18-20H2,1H3,(H2,31,40)(H,36,41)(H,37,39)/t27-/m0/s1
InChIKeyPEXJGPFDFFXUPX-MHZLTWQESA-N
XLogP1.71
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate
CID 101491380
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
CID 46177069
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
(2R)-2-acetamido-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 35511470
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
N,N-bis[(6-methoxy-2-pyridinyl)methyl]-1,1-dipyridin-2-ylmethanamine
CID 101246134
(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709360
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide (CID 46176994) is (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide is CC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide?
The InChIKey is PEXJGPFDFFXUPX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N8O3/c1-21(39)37-27(30(41)36-18-28(31)40)16-22-11-12-24(35-17-22)20-38(19-23-8-2-5-13-32-23)29(25-9-3-6-14-33-25)26-10-4-7-15-34-26/h2-15,17,27,29H,16,18-20H2,1H3,(H2,31,40)(H,36,41)(H,37,39)/t27-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide?
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide has a molecular weight of 552.64 g/mol, XLogP of 1.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 46176994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).