(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C27H35N3O4 — CID 146483524

IUPAC(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@H]1CCOc2ccccc21
InChIInChI=1S/C27H35N3O4/c31-26(22-16-18-34-24-13-7-6-11-21(22)24)30-23(27(32)33)12-5-3-1-2-4-10-20-15-14-19-9-8-17-28-25(19)29-20/h6-7,11,13-15,22-23H,1-5,8-10,12,16-18H2,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyOBDVYLFPUNJSTA-GOTSBHOMSA-N
MW465.59 g/mol
LogP4.46
Rot. Bonds11

About (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483524) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483524
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@H]1CCOc2ccccc21
InChIInChI=1S/C27H35N3O4/c31-26(22-16-18-34-24-13-7-6-11-21(22)24)30-23(27(32)33)12-5-3-1-2-4-10-20-15-14-19-9-8-17-28-25(19)29-20/h6-7,11,13-15,22-23H,1-5,8-10,12,16-18H2,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyOBDVYLFPUNJSTA-GOTSBHOMSA-N
XLogP4.46
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483524) is (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@H]1CCOc2ccccc21.
What is the InChIKey of (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is OBDVYLFPUNJSTA-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35N3O4/c31-26(22-16-18-34-24-13-7-6-11-21(22)24)30-23(27(32)33)12-5-3-1-2-4-10-20-15-14-19-9-8-17-28-25(19)29-20/h6-7,11,13-15,22-23H,1-5,8-10,12,16-18H2,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).