(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

C27H37N7O4 — CID 59550763

IUPAC(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1nc(NC[C@H](NC(=O)OCC2CC2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C27H37N7O4/c1-16-23(29-14-22(26(35)36)33-27(37)38-15-18-5-6-18)30-17(2)31-25(16)34-12-9-19(10-13-34)21-8-7-20-4-3-11-28-24(20)32-21/h7-8,18-19,22H,3-6,9-15H2,1-2H3,(H,28,32)(H,33,37)(H,35,36)(H,29,30,31)/t22-/m0/s1
InChIKeyBDHVXEFHIDYUCN-QFIPXVFZSA-N
MW523.64 g/mol
LogP3.23
Rot. Bonds9

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

(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 59550763) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID59550763
Molecular FormulaC27H37N7O4
Molecular Weight523.64 g/mol
Exact Mass523.29
IUPAC Name(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1nc(NC[C@H](NC(=O)OCC2CC2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C27H37N7O4/c1-16-23(29-14-22(26(35)36)33-27(37)38-15-18-5-6-18)30-17(2)31-25(16)34-12-9-19(10-13-34)21-8-7-20-4-3-11-28-24(20)32-21/h7-8,18-19,22H,3-6,9-15H2,1-2H3,(H,28,32)(H,33,37)(H,35,36)(H,29,30,31)/t22-/m0/s1
InChIKeyBDHVXEFHIDYUCN-QFIPXVFZSA-N
XLogP3.23
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 59550763) is (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is Cc1nc(NC[C@H](NC(=O)OCC2CC2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BDHVXEFHIDYUCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-16-23(29-14-22(26(35)36)33-27(37)38-15-18-5-6-18)30-17(2)31-25(16)34-12-9-19(10-13-34)21-8-7-20-4-3-11-28-24(20)32-21/h7-8,18-19,22H,3-6,9-15H2,1-2H3,(H,28,32)(H,33,37)(H,35,36)(H,29,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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 523.64 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-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 59550763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).