(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C31H40N6O6 — CID 70892270

IUPAC(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C(CNC2=NCCN2)CC(=O)N2CCC(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)CC2)cc1
InChIInChI=1S/C31H40N6O6/c1-21-7-9-23(10-8-21)25(18-35-30-32-13-14-33-30)17-27(38)37-15-11-24(12-16-37)28(39)34-19-26(29(40)41)36-31(42)43-20-22-5-3-2-4-6-22/h2-10,24-26H,11-20H2,1H3,(H,34,39)(H,36,42)(H,40,41)(H2,32,33,35)/t25?,26-/m0/s1
InChIKeyZGTBCCGOFQQWRJ-AMVUTOCUSA-N
MW592.70 g/mol
LogP1.75
Rot. Bonds12

About (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70892270) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID70892270
Molecular FormulaC31H40N6O6
Molecular Weight592.70 g/mol
Exact Mass592.30
IUPAC Name(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C(CNC2=NCCN2)CC(=O)N2CCC(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)CC2)cc1
InChIInChI=1S/C31H40N6O6/c1-21-7-9-23(10-8-21)25(18-35-30-32-13-14-33-30)17-27(38)37-15-11-24(12-16-37)28(39)34-19-26(29(40)41)36-31(42)43-20-22-5-3-2-4-6-22/h2-10,24-26H,11-20H2,1H3,(H,34,39)(H,36,42)(H,40,41)(H2,32,33,35)/t25?,26-/m0/s1
InChIKeyZGTBCCGOFQQWRJ-AMVUTOCUSA-N
XLogP1.75
TPSA161.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099518
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70295034
(2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 69432106
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10300937
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 131722190
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082
3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70064821
3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993648
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70892270) is (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccc(C(CNC2=NCCN2)CC(=O)N2CCC(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZGTBCCGOFQQWRJ-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-21-7-9-23(10-8-21)25(18-35-30-32-13-14-33-30)17-27(38)37-15-11-24(12-16-37)28(39)34-19-26(29(40)41)36-31(42)43-20-22-5-3-2-4-6-22/h2-10,24-26H,11-20H2,1H3,(H,34,39)(H,36,42)(H,40,41)(H2,32,33,35)/t25?,26-/m0/s1.
What are the key properties of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 592.70 g/mol, XLogP of 1.75, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70892270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).