(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C26H31N5O4 — CID 146192692

IUPAC(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2ocnc2c1
InChIInChI=1S/C26H31N5O4/c32-25(19-5-8-23-22(14-19)28-16-35-23)30-21(26(33)34)10-13-31-12-9-17(15-31)3-6-20-7-4-18-2-1-11-27-24(18)29-20/h4-5,7-8,14,16-17,21H,1-3,6,9-13,15H2,(H,27,29)(H,30,32)(H,33,34)/t17-,21+/m1/s1
InChIKeyFTENOEFBFWRKGW-UTKZUKDTSA-N
MW477.57 g/mol
LogP3.11
Rot. Bonds9

About (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192692) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146192692
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2ocnc2c1
InChIInChI=1S/C26H31N5O4/c32-25(19-5-8-23-22(14-19)28-16-35-23)30-21(26(33)34)10-13-31-12-9-17(15-31)3-6-20-7-4-18-2-1-11-27-24(18)29-20/h4-5,7-8,14,16-17,21H,1-3,6,9-13,15H2,(H,27,29)(H,30,32)(H,33,34)/t17-,21+/m1/s1
InChIKeyFTENOEFBFWRKGW-UTKZUKDTSA-N
XLogP3.11
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192691
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 150824094
2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192646
2-(pyrazine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948324
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid
CID 146209188
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192796
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192768
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192753
(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 153467965
2-[(1-propan-2-ylindazole-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192692) is (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2ocnc2c1.
What is the InChIKey of (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is FTENOEFBFWRKGW-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H31N5O4/c32-25(19-5-8-23-22(14-19)28-16-35-23)30-21(26(33)34)10-13-31-12-9-17(15-31)3-6-20-7-4-18-2-1-11-27-24(18)29-20/h4-5,7-8,14,16-17,21H,1-3,6,9-13,15H2,(H,27,29)(H,30,32)(H,33,34)/t17-,21+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 477.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).