N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide

C39H46N10O14 — CID 102300785

IUPACN-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCC[C@H](NC(=O)c1cccc(=O)n1O)C(=O)NCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
InChIInChI=1S/C39H46N10O14/c50-30-16-5-12-26(46(30)60)36(56)42-20-3-1-10-24(44-38(58)28-14-7-18-32(52)48(28)62)34(54)40-22-9-23-41-35(55)25(45-39(59)29-15-8-19-33(53)49(29)63)11-2-4-21-43-37(57)27-13-6-17-31(51)47(27)61/h5-8,12-19,24-25,60-63H,1-4,9-11,20-23H2,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59)/t24-,25-/m0/s1
InChIKeyNJYXXKYLEWXVMQ-DQEYMECFSA-N
MW878.85 g/mol
LogP-2.00
Rot. Bonds22

About N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide

N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide (PubChem CID 102300785) has the molecular formula C39H46N10O14 and a molecular weight of 878.85 g/mol. Its IUPAC name is N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide
PubChem CID102300785
Molecular FormulaC39H46N10O14
Molecular Weight878.85 g/mol
Exact Mass878.32
IUPAC NameN-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCC[C@H](NC(=O)c1cccc(=O)n1O)C(=O)NCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
InChIInChI=1S/C39H46N10O14/c50-30-16-5-12-26(46(30)60)36(56)42-20-3-1-10-24(44-38(58)28-14-7-18-32(52)48(28)62)34(54)40-22-9-23-41-35(55)25(45-39(59)29-15-8-19-33(53)49(29)63)11-2-4-21-43-37(57)27-13-6-17-31(51)47(27)61/h5-8,12-19,24-25,60-63H,1-4,9-11,20-23H2,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59)/t24-,25-/m0/s1
InChIKeyNJYXXKYLEWXVMQ-DQEYMECFSA-N
XLogP-2.00
TPSA343.52 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.85
LogP ≤ 5-2.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide with MolForge

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Related Compounds

1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethylamino]ethyl]-6-oxopyridine-2-carboxamide
CID 70913988
methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate
CID 121438544
5-[(1-methyl-6-oxopyridine-2-carbonyl)amino]pentanoic acid
CID 120525358
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
1-hydroxy-N-[2-[16-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-6-oxopyridine-2-carboxamide
CID 170995389
4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 10148051
N-[4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-5-oxopentyl]-2,3-dihydroxybenzamide
CID 44542889
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
CID 104681684
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
CID 68703753
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
CID 90680384

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide (CID 102300785) is N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide is O=C(NCCCC[C@H](NC(=O)c1cccc(=O)n1O)C(=O)NCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O.
What is the InChIKey of N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The InChIKey is NJYXXKYLEWXVMQ-DQEYMECFSA-N. The full InChI is InChI=1S/C39H46N10O14/c50-30-16-5-12-26(46(30)60)36(56)42-20-3-1-10-24(44-38(58)28-14-7-18-32(52)48(28)62)34(54)40-22-9-23-41-35(55)25(45-39(59)29-15-8-19-33(53)49(29)63)11-2-4-21-43-37(57)27-13-6-17-31(51)47(27)61/h5-8,12-19,24-25,60-63H,1-4,9-11,20-23H2,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59)/t24-,25-/m0/s1.
What are the key properties of N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide?
N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide has a molecular weight of 878.85 g/mol, XLogP of -2.00, 22 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 102300785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).