2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid

C42H60N10O10 — CID 155485273

IUPAC2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESCC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NC(CC(=O)N[C@H](C(=O)O)C2(O)CCN(C(=O)NCCCc4ccc5c(n4)NCCC5)CC2)CC3)CC1
InChIInChI=1S/C42H60N10O10/c1-26(53)46-33(37(55)56)41(61)14-21-51(22-15-41)39(59)45-20-4-7-30-12-9-28-10-13-31(49-36(28)48-30)25-32(54)50-34(38(57)58)42(62)16-23-52(24-17-42)40(60)44-19-3-6-29-11-8-27-5-2-18-43-35(27)47-29/h8-9,11-12,31,33-34,61-62H,2-7,10,13-25H2,1H3,(H,43,47)(H,44,60)(H,45,59)(H,46,53)(H,48,49)(H,50,54)(H,55,56)(H,57,58)/t31?,33?,34-/m1/s1
InChIKeyRMLJMOPCQNTEGM-BGPAPEOQSA-N
MW865.00 g/mol
LogP0.75
Rot. Bonds16

About 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid

2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 155485273) has the molecular formula C42H60N10O10 and a molecular weight of 865.00 g/mol. Its IUPAC name is 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID155485273
Molecular FormulaC42H60N10O10
Molecular Weight865.00 g/mol
Exact Mass864.45
IUPAC Name2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESCC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NC(CC(=O)N[C@H](C(=O)O)C2(O)CCN(C(=O)NCCCc4ccc5c(n4)NCCC5)CC2)CC3)CC1
InChIInChI=1S/C42H60N10O10/c1-26(53)46-33(37(55)56)41(61)14-21-51(22-15-41)39(59)45-20-4-7-30-12-9-28-10-13-31(49-36(28)48-30)25-32(54)50-34(38(57)58)42(62)16-23-52(24-17-42)40(60)44-19-3-6-29-11-8-27-5-2-18-43-35(27)47-29/h8-9,11-12,31,33-34,61-62H,2-7,10,13-25H2,1H3,(H,43,47)(H,44,60)(H,45,59)(H,46,53)(H,48,49)(H,50,54)(H,55,56)(H,57,58)/t31?,33?,34-/m1/s1
InChIKeyRMLJMOPCQNTEGM-BGPAPEOQSA-N
XLogP0.75
TPSA287.78 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 50.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid (CID 155485273) is 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid is CC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCc2ccc3c(n2)NC(CC(=O)N[C@H](C(=O)O)C2(O)CCN(C(=O)NCCCc4ccc5c(n4)NCCC5)CC2)CC3)CC1.
What is the InChIKey of 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is RMLJMOPCQNTEGM-BGPAPEOQSA-N. The full InChI is InChI=1S/C42H60N10O10/c1-26(53)46-33(37(55)56)41(61)14-21-51(22-15-41)39(59)45-20-4-7-30-12-9-28-10-13-31(49-36(28)48-30)25-32(54)50-34(38(57)58)42(62)16-23-52(24-17-42)40(60)44-19-3-6-29-11-8-27-5-2-18-43-35(27)47-29/h8-9,11-12,31,33-34,61-62H,2-7,10,13-25H2,1H3,(H,43,47)(H,44,60)(H,45,59)(H,46,53)(H,48,49)(H,50,54)(H,55,56)(H,57,58)/t31?,33?,34-/m1/s1.
What are the key properties of 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid?
2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 865.00 g/mol, XLogP of 0.75, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-[3-[7-[2-[[(S)-carboxy-[4-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]methyl]amino]-2-oxoethyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propylcarbamoyl]-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 155485273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).