4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide

C52H77N13O9 — CID 101047236

IUPAC4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide
SMILESCCC(=O)Nc1cccc(NC(=O)CCC(C)(C)NC(=O)CCC(N)(CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)n1
InChIInChI=1S/C52H77N13O9/c1-10-40(66)57-34-16-13-19-37(54-34)60-43(69)22-28-49(4,5)63-46(72)25-31-52(53,32-26-47(73)64-50(6,7)29-23-44(70)61-38-20-14-17-35(55-38)58-41(67)11-2)33-27-48(74)65-51(8,9)30-24-45(71)62-39-21-15-18-36(56-39)59-42(68)12-3/h13-21H,10-12,22-33,53H2,1-9H3,(H,63,72)(H,64,73)(H,65,74)(H2,54,57,60,66,69)(H2,55,58,61,67,70)(H2,56,59,62,68,71)
InChIKeyNUGXJGODNFPRIK-UHFFFAOYSA-N
MW1028.27 g/mol
LogP6.20
Rot. Bonds30

About 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide

4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide (PubChem CID 101047236) has the molecular formula C52H77N13O9 and a molecular weight of 1028.27 g/mol. Its IUPAC name is 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide.

Molecular Properties

Compound Name4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide
PubChem CID101047236
Molecular FormulaC52H77N13O9
Molecular Weight1028.27 g/mol
Exact Mass1027.60
IUPAC Name4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide
SMILESCCC(=O)Nc1cccc(NC(=O)CCC(C)(C)NC(=O)CCC(N)(CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)n1
InChIInChI=1S/C52H77N13O9/c1-10-40(66)57-34-16-13-19-37(54-34)60-43(69)22-28-49(4,5)63-46(72)25-31-52(53,32-26-47(73)64-50(6,7)29-23-44(70)61-38-20-14-17-35(55-38)58-41(67)11-2)33-27-48(74)65-51(8,9)30-24-45(71)62-39-21-15-18-36(56-39)59-42(68)12-3/h13-21H,10-12,22-33,53H2,1-9H3,(H,63,72)(H,64,73)(H,65,74)(H2,54,57,60,66,69)(H2,55,58,61,67,70)(H2,56,59,62,68,71)
InChIKeyNUGXJGODNFPRIK-UHFFFAOYSA-N
XLogP6.20
TPSA326.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.27
LogP ≤ 56.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(propanoylamino)-2-pyridinyl]propanamide
CID 835275
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate
CID 101128890
4-amino-N-(6-fluoro-2-pyridinyl)-4-methylpentanamide
CID 116813180
N-(6-methyl-2-pyridinyl)propanamide
CID 5057760
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
N-[6-(tridecanoylamino)-2-pyridinyl]tridecanamide
CID 11038419
N-[6-(undecanoylamino)-2-pyridinyl]dodecanamide
CID 101442784
N-(6-chloro-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 115683234
N-(6-fluoro-2-pyridinyl)pentanamide
CID 104820722
ethane;N-(6-methyl-2-pyridinyl)butanamide
CID 143608787
N-(6-ethyl-2-pyridinyl)butanamide
CID 66596264
3-chloro-N-[6-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-pyridinyl]-2,2-dimethylpropanamide
CID 2767546

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide?
The IUPAC name of 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide (CID 101047236) is 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide.
What is the SMILES notation for 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide?
The canonical SMILES for 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide is CCC(=O)Nc1cccc(NC(=O)CCC(C)(C)NC(=O)CCC(N)(CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)CCC(=O)NC(C)(C)CCC(=O)Nc2cccc(NC(=O)CC)n2)n1.
What is the InChIKey of 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide?
The InChIKey is NUGXJGODNFPRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N13O9/c1-10-40(66)57-34-16-13-19-37(54-34)60-43(69)22-28-49(4,5)63-46(72)25-31-52(53,32-26-47(73)64-50(6,7)29-23-44(70)61-38-20-14-17-35(55-38)58-41(67)11-2)33-27-48(74)65-51(8,9)30-24-45(71)62-39-21-15-18-36(56-39)59-42(68)12-3/h13-21H,10-12,22-33,53H2,1-9H3,(H,63,72)(H,64,73)(H,65,74)(H2,54,57,60,66,69)(H2,55,58,61,67,70)(H2,56,59,62,68,71).
What are the key properties of 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide?
4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide has a molecular weight of 1028.27 g/mol, XLogP of 6.20, 30 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N'-bis[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]-4-[3-[[2-methyl-5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentan-2-yl]amino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 101047236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).