(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C31H40N6O3 — CID 139463329

IUPAC(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ncc(C2CC2)cn1
InChIInChI=1S/C31H40N6O3/c38-30(39)28(36-31-33-21-25(22-34-31)23-11-12-23)15-18-37(19-20-40-27-9-2-1-3-10-27)17-5-4-8-26-14-13-24-7-6-16-32-29(24)35-26/h1-3,9-10,13-14,21-23,28H,4-8,11-12,15-20H2,(H,32,35)(H,38,39)(H,33,34,36)/t28-/m0/s1
InChIKeyMSOZXWRLSFBGRJ-NDEPHWFRSA-N
MW544.70 g/mol
LogP4.77
Rot. Bonds16

About (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463329) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463329
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ncc(C2CC2)cn1
InChIInChI=1S/C31H40N6O3/c38-30(39)28(36-31-33-21-25(22-34-31)23-11-12-23)15-18-37(19-20-40-27-9-2-1-3-10-27)17-5-4-8-26-14-13-24-7-6-16-32-29(24)35-26/h1-3,9-10,13-14,21-23,28H,4-8,11-12,15-20H2,(H,32,35)(H,38,39)(H,33,34,36)/t28-/m0/s1
InChIKeyMSOZXWRLSFBGRJ-NDEPHWFRSA-N
XLogP4.77
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463329) is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ncc(C2CC2)cn1.
What is the InChIKey of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is MSOZXWRLSFBGRJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H40N6O3/c38-30(39)28(36-31-33-21-25(22-34-31)23-11-12-23)15-18-37(19-20-40-27-9-2-1-3-10-27)17-5-4-8-26-14-13-24-7-6-16-32-29(24)35-26/h1-3,9-10,13-14,21-23,28H,4-8,11-12,15-20H2,(H,32,35)(H,38,39)(H,33,34,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 544.70 g/mol, XLogP of 4.77, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).