N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide

C39H48N10O14 — CID 121449709

IUPACN-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESNCCOCCNC(=O)[C@H](CCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C39H48N10O14/c40-17-24-63-25-19-42-35(54)26(43-37(56)28-9-4-13-32(51)47(28)60)16-23-45(39(58)30-11-6-15-34(53)49(30)62)21-2-1-20-44(38(57)29-10-5-14-33(52)48(29)61)22-7-18-41-36(55)27-8-3-12-31(50)46(27)59/h3-6,8-15,26,59-62H,1-2,7,16-25,40H2,(H,41,55)(H,42,54)(H,43,56)/t26-/m0/s1
InChIKeyHQVHNLLGPCETSN-SANMLTNESA-N
MW880.87 g/mol
LogP-2.25
Rot. Bonds23

About N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide

N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide (PubChem CID 121449709) has the molecular formula C39H48N10O14 and a molecular weight of 880.87 g/mol. Its IUPAC name is N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
PubChem CID121449709
Molecular FormulaC39H48N10O14
Molecular Weight880.87 g/mol
Exact Mass880.34
IUPAC NameN-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESNCCOCCNC(=O)[C@H](CCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C39H48N10O14/c40-17-24-63-25-19-42-35(54)26(43-37(56)28-9-4-13-32(51)47(28)60)16-23-45(39(58)30-11-6-15-34(53)49(30)62)21-2-1-20-44(38(57)29-10-5-14-33(52)48(29)61)22-7-18-41-36(55)27-8-3-12-31(50)46(27)59/h3-6,8-15,26,59-62H,1-2,7,16-25,40H2,(H,41,55)(H,42,54)(H,43,56)/t26-/m0/s1
InChIKeyHQVHNLLGPCETSN-SANMLTNESA-N
XLogP-2.25
TPSA332.09 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.87
LogP ≤ 5-2.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide (CID 121449709) is N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide is NCCOCCNC(=O)[C@H](CCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O.
What is the InChIKey of N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The InChIKey is HQVHNLLGPCETSN-SANMLTNESA-N. The full InChI is InChI=1S/C39H48N10O14/c40-17-24-63-25-19-42-35(54)26(43-37(56)28-9-4-13-32(51)47(28)60)16-23-45(39(58)30-11-6-15-34(53)49(30)62)21-2-1-20-44(38(57)29-10-5-14-33(52)48(29)61)22-7-18-41-36(55)27-8-3-12-31(50)46(27)59/h3-6,8-15,26,59-62H,1-2,7,16-25,40H2,(H,41,55)(H,42,54)(H,43,56)/t26-/m0/s1.
What are the key properties of N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide has a molecular weight of 880.87 g/mol, XLogP of -2.25, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 121449709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).