(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid

C43H60N8O4 — CID 142418859

IUPAC(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)CN1CC(NCCCCCc2ccc3c(n2)NCCC3N2CCCc3ccc(CCCCNC4CCN([C@@H](C(=O)O)c5ccccc5)CC4)nc32)C1
InChIInChI=1S/C43H60N8O4/c52-39(53)30-49-28-36(29-49)45-22-7-2-5-13-34-17-18-37-38(19-24-46-41(37)47-34)51-25-9-12-32-15-16-35(48-42(32)51)14-6-8-23-44-33-20-26-50(27-21-33)40(43(54)55)31-10-3-1-4-11-31/h1,3-4,10-11,15-18,33,36,38,40,44-45H,2,5-9,12-14,19-30H2,(H,46,47)(H,52,53)(H,54,55)/t38?,40-/m1/s1
InChIKeyJFGHXDCHJPADPE-MREPAGGVSA-N
MW753.01 g/mol
LogP5.06
Rot. Bonds19

About (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid

(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 142418859) has the molecular formula C43H60N8O4 and a molecular weight of 753.01 g/mol. Its IUPAC name is (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid
PubChem CID142418859
Molecular FormulaC43H60N8O4
Molecular Weight753.01 g/mol
Exact Mass752.47
IUPAC Name(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)CN1CC(NCCCCCc2ccc3c(n2)NCCC3N2CCCc3ccc(CCCCNC4CCN([C@@H](C(=O)O)c5ccccc5)CC4)nc32)C1
InChIInChI=1S/C43H60N8O4/c52-39(53)30-49-28-36(29-49)45-22-7-2-5-13-34-17-18-37-38(19-24-46-41(37)47-34)51-25-9-12-32-15-16-35(48-42(32)51)14-6-8-23-44-33-20-26-50(27-21-33)40(43(54)55)31-10-3-1-4-11-31/h1,3-4,10-11,15-18,33,36,38,40,44-45H,2,5-9,12-14,19-30H2,(H,46,47)(H,52,53)(H,54,55)/t38?,40-/m1/s1
InChIKeyJFGHXDCHJPADPE-MREPAGGVSA-N
XLogP5.06
TPSA146.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid with MolForge

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Related Compounds

(S)-2-(3-Benzyl-ureido)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 21967988
(S)-2-Phenylacetylamino-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 21967996
(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483362
(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid
CID 146208962
(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid
CID 54266765
(3S)-3-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid
CID 69775290
2-[4-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid
CID 135312266
2-[3-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312349
2-[3-[3-[3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312403
2-[3-Fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 135312472
2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 140903365
(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142418867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid (CID 142418859) is (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid is O=C(O)CN1CC(NCCCCCc2ccc3c(n2)NCCC3N2CCCc3ccc(CCCCNC4CCN([C@@H](C(=O)O)c5ccccc5)CC4)nc32)C1.
What is the InChIKey of (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is JFGHXDCHJPADPE-MREPAGGVSA-N. The full InChI is InChI=1S/C43H60N8O4/c52-39(53)30-49-28-36(29-49)45-22-7-2-5-13-34-17-18-37-38(19-24-46-41(37)47-34)51-25-9-12-32-15-16-35(48-42(32)51)14-6-8-23-44-33-20-26-50(27-21-33)40(43(54)55)31-10-3-1-4-11-31/h1,3-4,10-11,15-18,33,36,38,40,44-45H,2,5-9,12-14,19-30H2,(H,46,47)(H,52,53)(H,54,55)/t38?,40-/m1/s1.
What are the key properties of (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid?
(2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 753.01 g/mol, XLogP of 5.06, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[8-[7-[5-[[1-(carboxymethyl)azetidin-3-yl]amino]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butylamino]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 142418859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).