2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid

C35H46N10O8 — CID 146608360

IUPAC2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCCc2cc(C(C(=O)O)N3CCN(C(=O)NCCc4ccc5c(n4)NCCC5)CC3=O)c3c(n2)NCCC3)CC1=O
InChIInChI=1S/C35H46N10O8/c46-27-19-43(15-14-42(27)21-29(48)49)34(52)38-12-2-5-24-18-26(25-6-3-11-37-32(25)41-24)30(33(50)51)45-17-16-44(20-28(45)47)35(53)39-13-9-23-8-7-22-4-1-10-36-31(22)40-23/h7-8,18,30H,1-6,9-17,19-21H2,(H,36,40)(H,37,41)(H,38,52)(H,39,53)(H,48,49)(H,50,51)
InChIKeySRQCFMCKKCGKHW-UHFFFAOYSA-N
MW734.81 g/mol
LogP0.29
Rot. Bonds12

About 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid

2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 146608360) has the molecular formula C35H46N10O8 and a molecular weight of 734.81 g/mol. Its IUPAC name is 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
PubChem CID146608360
Molecular FormulaC35H46N10O8
Molecular Weight734.81 g/mol
Exact Mass734.35
IUPAC Name2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCCc2cc(C(C(=O)O)N3CCN(C(=O)NCCc4ccc5c(n4)NCCC5)CC3=O)c3c(n2)NCCC3)CC1=O
InChIInChI=1S/C35H46N10O8/c46-27-19-43(15-14-42(27)21-29(48)49)34(52)38-12-2-5-24-18-26(25-6-3-11-37-32(25)41-24)30(33(50)51)45-17-16-44(20-28(45)47)35(53)39-13-9-23-8-7-22-4-1-10-36-31(22)40-23/h7-8,18,30H,1-6,9-17,19-21H2,(H,36,40)(H,37,41)(H,38,52)(H,39,53)(H,48,49)(H,50,51)
InChIKeySRQCFMCKKCGKHW-UHFFFAOYSA-N
XLogP0.29
TPSA229.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 50.29
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-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid (CID 146608360) is 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NCCCc2cc(C(C(=O)O)N3CCN(C(=O)NCCc4ccc5c(n4)NCCC5)CC3=O)c3c(n2)NCCC3)CC1=O.
What is the InChIKey of 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is SRQCFMCKKCGKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N10O8/c46-27-19-43(15-14-42(27)21-29(48)49)34(52)38-12-2-5-24-18-26(25-6-3-11-37-32(25)41-24)30(33(50)51)45-17-16-44(20-28(45)47)35(53)39-13-9-23-8-7-22-4-1-10-36-31(22)40-23/h7-8,18,30H,1-6,9-17,19-21H2,(H,36,40)(H,37,41)(H,38,52)(H,39,53)(H,48,49)(H,50,51).
What are the key properties of 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 734.81 g/mol, XLogP of 0.29, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[4-(carboxymethyl)-3-oxopiperazine-1-carbonyl]amino]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]-2-[2-oxo-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146608360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).