N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide

C30H34N8O8 — CID 10722774

IUPACN-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide
SMILES[3H]c1cccc(C(=O)N[C@@H](CO)C(=O)NCCC(=O)Nc2ccc(NC(=O)CCNC(=O)[C@H](CO)NC(=O)c3cccc([3H])n3)cc2)n1
InChIInChI=1S/C30H34N8O8/c39-17-23(37-29(45)21-5-1-3-13-31-21)27(43)33-15-11-25(41)35-19-7-9-20(10-8-19)36-26(42)12-16-34-28(44)24(18-40)38-30(46)22-6-2-4-14-32-22/h1-10,13-14,23-24,39-40H,11-12,15-18H2,(H,33,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t23-,24-/m0/s1/i13T,14T
InChIKeyJFKISBXDFSIANT-PPYYYGDDSA-N
MW638.67 g/mol
LogP-1.05
Rot. Bonds16

About N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide

N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide (PubChem CID 10722774) has the molecular formula C30H34N8O8 and a molecular weight of 638.67 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide
PubChem CID10722774
Molecular FormulaC30H34N8O8
Molecular Weight638.67 g/mol
Exact Mass638.27
IUPAC NameN-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide
SMILES[3H]c1cccc(C(=O)N[C@@H](CO)C(=O)NCCC(=O)Nc2ccc(NC(=O)CCNC(=O)[C@H](CO)NC(=O)c3cccc([3H])n3)cc2)n1
InChIInChI=1S/C30H34N8O8/c39-17-23(37-29(45)21-5-1-3-13-31-21)27(43)33-15-11-25(41)35-19-7-9-20(10-8-19)36-26(42)12-16-34-28(44)24(18-40)38-30(46)22-6-2-4-14-32-22/h1-10,13-14,23-24,39-40H,11-12,15-18H2,(H,33,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t23-,24-/m0/s1/i13T,14T
InChIKeyJFKISBXDFSIANT-PPYYYGDDSA-N
XLogP-1.05
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 5-1.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide
CID 101014066
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
(2R)-2-chloro-N-[3-(4-methylanilino)-3-oxopropyl]propanamide
CID 40803222
3-acetamido-N-phenylpropanamide
CID 7946185
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857
N-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]benzamide
CID 33034304
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid
CID 58860423
N-[3-(4-bromoanilino)-3-oxopropyl]-2-(2-chlorophenoxy)propanamide
CID 55952611
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-(methylamino)propanamide
CID 119739143
(2R)-2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]propanamide
CID 40803430
(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
CID 40803155

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide (CID 10722774) is N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide is [3H]c1cccc(C(=O)N[C@@H](CO)C(=O)NCCC(=O)Nc2ccc(NC(=O)CCNC(=O)[C@H](CO)NC(=O)c3cccc([3H])n3)cc2)n1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide?
The InChIKey is JFKISBXDFSIANT-PPYYYGDDSA-N. The full InChI is InChI=1S/C30H34N8O8/c39-17-23(37-29(45)21-5-1-3-13-31-21)27(43)33-15-11-25(41)35-19-7-9-20(10-8-19)36-26(42)12-16-34-28(44)24(18-40)38-30(46)22-6-2-4-14-32-22/h1-10,13-14,23-24,39-40H,11-12,15-18H2,(H,33,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t23-,24-/m0/s1/i13T,14T.
What are the key properties of N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide?
N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide has a molecular weight of 638.67 g/mol, XLogP of -1.05, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide is sourced from PubChem (CID 10722774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).