3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid

C28H34N8O6 — CID 22881357

IUPAC3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2ccccn2)n1
InChIInChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)13-12-19-9-5-4-6-10-19)28(42)30-18(3)27(41)31-21(15-24(39)40)22(37)16-36-34-26(33-35-36)20-11-7-8-14-29-20/h4-11,14,17-18,21,25H,12-13,15-16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1
InChIKeyBMQVZSBPIIDQKO-FGSAWCKXSA-N
MW578.63 g/mol
LogP0.54
Rot. Bonds15

About 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid

3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid (PubChem CID 22881357) has the molecular formula C28H34N8O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
PubChem CID22881357
Molecular FormulaC28H34N8O6
Molecular Weight578.63 g/mol
Exact Mass578.26
IUPAC Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2ccccn2)n1
InChIInChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)13-12-19-9-5-4-6-10-19)28(42)30-18(3)27(41)31-21(15-24(39)40)22(37)16-36-34-26(33-35-36)20-11-7-8-14-29-20/h4-11,14,17-18,21,25H,12-13,15-16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1
InChIKeyBMQVZSBPIIDQKO-FGSAWCKXSA-N
XLogP0.54
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid with MolForge

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Related Compounds

5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
CID 22881332
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
tert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
CID 70090619
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 10101527
3-phenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]propanehydrazide
CID 9468283
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
CID 19707163
3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 18725962
3-phenyl-N-[(1R)-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 93072769

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid (CID 22881357) is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2ccccn2)n1.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid?
The InChIKey is BMQVZSBPIIDQKO-FGSAWCKXSA-N. The full InChI is InChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)13-12-19-9-5-4-6-10-19)28(42)30-18(3)27(41)31-21(15-24(39)40)22(37)16-36-34-26(33-35-36)20-11-7-8-14-29-20/h4-11,14,17-18,21,25H,12-13,15-16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid?
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid has a molecular weight of 578.63 g/mol, XLogP of 0.54, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid is sourced from PubChem (CID 22881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).