(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid

C22H33N3O5 — CID 22871761

IUPAC(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNCCCC=O)CC(=O)O
InChIInChI=1S/C22H33N3O5/c1-23-22(30)19(15-17-9-3-2-4-10-17)25-21(29)18(16-20(27)28)11-5-6-12-24-13-7-8-14-26/h2-4,9-10,14,18-19,24H,5-8,11-13,15-16H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t18-,19+/m1/s1
InChIKeyXWXVWPQIDLBHIA-MOPGFXCFSA-N
MW419.52 g/mol
LogP1.29
Rot. Bonds16

About (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid

(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid (PubChem CID 22871761) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
PubChem CID22871761
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNCCCC=O)CC(=O)O
InChIInChI=1S/C22H33N3O5/c1-23-22(30)19(15-17-9-3-2-4-10-17)25-21(29)18(16-20(27)28)11-5-6-12-24-13-7-8-14-26/h2-4,9-10,14,18-19,24H,5-8,11-13,15-16H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t18-,19+/m1/s1
InChIKeyXWXVWPQIDLBHIA-MOPGFXCFSA-N
XLogP1.29
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395283
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
CID 123230352
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid (CID 22871761) is (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNCCCC=O)CC(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid?
The InChIKey is XWXVWPQIDLBHIA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-23-22(30)19(15-17-9-3-2-4-10-17)25-21(29)18(16-20(27)28)11-5-6-12-24-13-7-8-14-26/h2-4,9-10,14,18-19,24H,5-8,11-13,15-16H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t18-,19+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid?
(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid has a molecular weight of 419.52 g/mol, XLogP of 1.29, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid is sourced from PubChem (CID 22871761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).