3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide

C51H63N13O11S2 — CID 142414746

IUPAC3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
SMILESC=C(NCCN(CCNC(=O)c1ccn(C)c(=O)c1O)CCN(CCNC(=O)c1ccn(C)c(=O)c1O)CC(CCCCNC(=S)Nc1ccc(N=C=S)cc1)NC(=O)c1ccn(C)c(=O)c1O)c1ccn(C)c(=O)c1O
InChIInChI=1S/C51H63N13O11S2/c1-32(36-13-21-59(2)47(72)40(36)65)52-18-25-63(26-19-53-44(69)37-14-22-60(3)48(73)41(37)66)28-29-64(27-20-54-45(70)38-15-23-61(4)49(74)42(38)67)30-35(57-46(71)39-16-24-62(5)50(75)43(39)68)8-6-7-17-55-51(77)58-34-11-9-33(10-12-34)56-31-76/h9-16,21-24,35,52,65-68H,1,6-8,17-20,25-30H2,2-5H3,(H,53,69)(H,54,70)(H,57,71)(H2,55,58,77)
InChIKeyXTPYTCVDDSXDON-UHFFFAOYSA-N
MW1098.28 g/mol
LogP1.02
Rot. Bonds27

About 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide

3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 142414746) has the molecular formula C51H63N13O11S2 and a molecular weight of 1098.28 g/mol. Its IUPAC name is 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID142414746
Molecular FormulaC51H63N13O11S2
Molecular Weight1098.28 g/mol
Exact Mass1097.42
IUPAC Name3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
SMILESC=C(NCCN(CCNC(=O)c1ccn(C)c(=O)c1O)CCN(CCNC(=O)c1ccn(C)c(=O)c1O)CC(CCCCNC(=S)Nc1ccc(N=C=S)cc1)NC(=O)c1ccn(C)c(=O)c1O)c1ccn(C)c(=O)c1O
InChIInChI=1S/C51H63N13O11S2/c1-32(36-13-21-59(2)47(72)40(36)65)52-18-25-63(26-19-53-44(69)37-14-22-60(3)48(73)41(37)66)28-29-64(27-20-54-45(70)38-15-23-61(4)49(74)42(38)67)30-35(57-46(71)39-16-24-62(5)50(75)43(39)68)8-6-7-17-55-51(77)58-34-11-9-33(10-12-34)56-31-76/h9-16,21-24,35,52,65-68H,1,6-8,17-20,25-30H2,2-5H3,(H,53,69)(H,54,70)(H,57,71)(H2,55,58,77)
InChIKeyXTPYTCVDDSXDON-UHFFFAOYSA-N
XLogP1.02
TPSA311.15 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.28
LogP ≤ 51.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide (CID 142414746) is 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide is C=C(NCCN(CCNC(=O)c1ccn(C)c(=O)c1O)CCN(CCNC(=O)c1ccn(C)c(=O)c1O)CC(CCCCNC(=S)Nc1ccc(N=C=S)cc1)NC(=O)c1ccn(C)c(=O)c1O)c1ccn(C)c(=O)c1O.
What is the InChIKey of 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is XTPYTCVDDSXDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N13O11S2/c1-32(36-13-21-59(2)47(72)40(36)65)52-18-25-63(26-19-53-44(69)37-14-22-60(3)48(73)41(37)66)28-29-64(27-20-54-45(70)38-15-23-61(4)49(74)42(38)67)30-35(57-46(71)39-16-24-62(5)50(75)43(39)68)8-6-7-17-55-51(77)58-34-11-9-33(10-12-34)56-31-76/h9-16,21-24,35,52,65-68H,1,6-8,17-20,25-30H2,2-5H3,(H,53,69)(H,54,70)(H,57,71)(H2,55,58,77).
What are the key properties of 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide?
3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 1098.28 g/mol, XLogP of 1.02, 27 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 142414746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).