2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid

C37H52N8O5 — CID 146607881

IUPAC2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2C(C(=O)NCCCc3cc(C(C(=O)O)N4CCC(NCCCc5ccc6c(n5)NCCC6)CC4)c4c(n3)NCCC4)[C@@H]2C1
InChIInChI=1S/C37H52N8O5/c46-31(47)22-44-20-29-30(21-44)32(29)36(48)41-16-3-7-26-19-28(27-8-4-15-40-35(27)43-26)33(37(49)50)45-17-11-24(12-18-45)38-13-2-6-25-10-9-23-5-1-14-39-34(23)42-25/h9-10,19,24,29-30,32-33,38H,1-8,11-18,20-22H2,(H,39,42)(H,40,43)(H,41,48)(H,46,47)(H,49,50)/t29-,30+,32?,33?
InChIKeyNZMSSSAMZUMISW-XQWIFDRCSA-N
MW688.87 g/mol
LogP2.32
Rot. Bonds15

About 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid

2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid (PubChem CID 146607881) has the molecular formula C37H52N8O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid
PubChem CID146607881
Molecular FormulaC37H52N8O5
Molecular Weight688.87 g/mol
Exact Mass688.41
IUPAC Name2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2C(C(=O)NCCCc3cc(C(C(=O)O)N4CCC(NCCCc5ccc6c(n5)NCCC6)CC4)c4c(n3)NCCC4)[C@@H]2C1
InChIInChI=1S/C37H52N8O5/c46-31(47)22-44-20-29-30(21-44)32(29)36(48)41-16-3-7-26-19-28(27-8-4-15-40-35(27)43-26)33(37(49)50)45-17-11-24(12-18-45)38-13-2-6-25-10-9-23-5-1-14-39-34(23)42-25/h9-10,19,24,29-30,32-33,38H,1-8,11-18,20-22H2,(H,39,42)(H,40,43)(H,41,48)(H,46,47)(H,49,50)/t29-,30+,32?,33?
InChIKeyNZMSSSAMZUMISW-XQWIFDRCSA-N
XLogP2.32
TPSA172.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid (CID 146607881) is 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid is O=C(O)CN1C[C@@H]2C(C(=O)NCCCc3cc(C(C(=O)O)N4CCC(NCCCc5ccc6c(n5)NCCC6)CC4)c4c(n3)NCCC4)[C@@H]2C1.
What is the InChIKey of 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid?
The InChIKey is NZMSSSAMZUMISW-XQWIFDRCSA-N. The full InChI is InChI=1S/C37H52N8O5/c46-31(47)22-44-20-29-30(21-44)32(29)36(48)41-16-3-7-26-19-28(27-8-4-15-40-35(27)43-26)33(37(49)50)45-17-11-24(12-18-45)38-13-2-6-25-10-9-23-5-1-14-39-34(23)42-25/h9-10,19,24,29-30,32-33,38H,1-8,11-18,20-22H2,(H,39,42)(H,40,43)(H,41,48)(H,46,47)(H,49,50)/t29-,30+,32?,33?.
What are the key properties of 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid?
2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid has a molecular weight of 688.87 g/mol, XLogP of 2.32, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(1S,5R)-3-(carboxymethyl)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).