(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

C46H58N8O7 — CID 146608932

IUPAC(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)N2CCC(Cc3ccc4c(n3)N(c3ccc([C@H](C(=O)O)N5CC[C@@H](C(=O)NCCCc6ccc7c(n6)NCCC7)C5)cc3)CCC4)CC2)CC1=O
InChIInChI=1S/C46H58N8O7/c55-39-27-34(17-24-52(39)29-40(56)57)45(59)51-22-15-30(16-23-51)26-37-12-8-33-5-3-21-54(43(33)50-37)38-13-9-31(10-14-38)41(46(60)61)53-25-18-35(28-53)44(58)48-20-2-6-36-11-7-32-4-1-19-47-42(32)49-36/h7-14,30,34-35,41H,1-6,15-29H2,(H,47,49)(H,48,58)(H,56,57)(H,60,61)/t34?,35-,41-/m1/s1
InChIKeyHPKODAGUVJYXBZ-BBGVYHRSSA-N
MW835.02 g/mol
LogP4.22
Rot. Bonds14

About (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146608932) has the molecular formula C46H58N8O7 and a molecular weight of 835.02 g/mol. Its IUPAC name is (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
PubChem CID146608932
Molecular FormulaC46H58N8O7
Molecular Weight835.02 g/mol
Exact Mass834.44
IUPAC Name(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)N2CCC(Cc3ccc4c(n3)N(c3ccc([C@H](C(=O)O)N5CC[C@@H](C(=O)NCCCc6ccc7c(n6)NCCC7)C5)cc3)CCC4)CC2)CC1=O
InChIInChI=1S/C46H58N8O7/c55-39-27-34(17-24-52(39)29-40(56)57)45(59)51-22-15-30(16-23-51)26-37-12-8-33-5-3-21-54(43(33)50-37)38-13-9-31(10-14-38)41(46(60)61)53-25-18-35(28-53)44(58)48-20-2-6-36-11-7-32-4-1-19-47-42(32)49-36/h7-14,30,34-35,41H,1-6,15-29H2,(H,47,49)(H,48,58)(H,56,57)(H,60,61)/t34?,35-,41-/m1/s1
InChIKeyHPKODAGUVJYXBZ-BBGVYHRSSA-N
XLogP4.22
TPSA188.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.02
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (CID 146608932) is (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)N2CCC(Cc3ccc4c(n3)N(c3ccc([C@H](C(=O)O)N5CC[C@@H](C(=O)NCCCc6ccc7c(n6)NCCC7)C5)cc3)CCC4)CC2)CC1=O.
What is the InChIKey of (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HPKODAGUVJYXBZ-BBGVYHRSSA-N. The full InChI is InChI=1S/C46H58N8O7/c55-39-27-34(17-24-52(39)29-40(56)57)45(59)51-22-15-30(16-23-51)26-37-12-8-33-5-3-21-54(43(33)50-37)38-13-9-31(10-14-38)41(46(60)61)53-25-18-35(28-53)44(58)48-20-2-6-36-11-7-32-4-1-19-47-42(32)49-36/h7-14,30,34-35,41H,1-6,15-29H2,(H,47,49)(H,48,58)(H,56,57)(H,60,61)/t34?,35-,41-/m1/s1.
What are the key properties of (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 835.02 g/mol, XLogP of 4.22, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).