(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

C32H40FN7O4 — CID 69060863

IUPAC(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O
InChIInChI=1S/C32H40FN7O4/c1-32(2,3)40(31(43)44-19-21-8-5-4-6-9-21)25(30(41)42)18-35-28-26(33)29(37-20-36-28)39-16-13-22(14-17-39)24-12-11-23-10-7-15-34-27(23)38-24/h4-6,8-9,11-12,20,22,25H,7,10,13-19H2,1-3H3,(H,34,38)(H,41,42)(H,35,36,37)/t25-/m0/s1
InChIKeyUNGRNHPGHUKKBF-VWLOTQADSA-N
MW605.72 g/mol
LogP5.06
Rot. Bonds9

About (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 69060863) has the molecular formula C32H40FN7O4 and a molecular weight of 605.72 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID69060863
Molecular FormulaC32H40FN7O4
Molecular Weight605.72 g/mol
Exact Mass605.31
IUPAC Name(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O
InChIInChI=1S/C32H40FN7O4/c1-32(2,3)40(31(43)44-19-21-8-5-4-6-9-21)25(30(41)42)18-35-28-26(33)29(37-20-36-28)39-16-13-22(14-17-39)24-12-11-23-10-7-15-34-27(23)38-24/h4-6,8-9,11-12,20,22,25H,7,10,13-19H2,1-3H3,(H,34,38)(H,41,42)(H,35,36,37)/t25-/m0/s1
InChIKeyUNGRNHPGHUKKBF-VWLOTQADSA-N
XLogP5.06
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 69060863) is (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is CC(C)(C)N(C(=O)OCc1ccccc1)[C@@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is UNGRNHPGHUKKBF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40FN7O4/c1-32(2,3)40(31(43)44-19-21-8-5-4-6-9-21)25(30(41)42)18-35-28-26(33)29(37-20-36-28)39-16-13-22(14-17-39)24-12-11-23-10-7-15-34-27(23)38-24/h4-6,8-9,11-12,20,22,25H,7,10,13-19H2,1-3H3,(H,34,38)(H,41,42)(H,35,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 605.72 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 69060863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).