[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate

C25H41N4O6P — CID 170115017

IUPAC[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
SMILESCC(CCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)cc1)C(C)C)OCCC(C)(C)N
InChIInChI=1S/C25H41N4O6P/c1-16(2)22(29-20(30)11-6-17(3)34-13-12-25(4,5)26)23(32)27-14-21(31)28-19-9-7-18(8-10-19)15-35-24(33)36/h7-10,16-17,22H,6,11-15,26,36H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyJDVHRCDTCDMPFL-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.71
Rot. Bonds15

About [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate

[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate (PubChem CID 170115017) has the molecular formula C25H41N4O6P and a molecular weight of 524.60 g/mol. Its IUPAC name is [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate.

Molecular Properties

Compound Name[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
PubChem CID170115017
Molecular FormulaC25H41N4O6P
Molecular Weight524.60 g/mol
Exact Mass524.28
IUPAC Name[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
SMILESCC(CCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)cc1)C(C)C)OCCC(C)(C)N
InChIInChI=1S/C25H41N4O6P/c1-16(2)22(29-20(30)11-6-17(3)34-13-12-25(4,5)26)23(32)27-14-21(31)28-19-9-7-18(8-10-19)15-35-24(33)36/h7-10,16-17,22H,6,11-15,26,36H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)
InChIKeyJDVHRCDTCDMPFL-UHFFFAOYSA-N
XLogP2.71
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate with MolForge

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Related Compounds

CID 163384989
CID 163384989
[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
CID 177226802
CID 177226802
[4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
CID 170596607
2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanamide
CID 170100793
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide
CID 170595740
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 144829350

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate?
The IUPAC name of [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate (CID 170115017) is [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate.
What is the SMILES notation for [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate?
The canonical SMILES for [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate is CC(CCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)cc1)C(C)C)OCCC(C)(C)N.
What is the InChIKey of [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate?
The InChIKey is JDVHRCDTCDMPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N4O6P/c1-16(2)22(29-20(30)11-6-17(3)34-13-12-25(4,5)26)23(32)27-14-21(31)28-19-9-7-18(8-10-19)15-35-24(33)36/h7-10,16-17,22H,6,11-15,26,36H2,1-5H3,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate?
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate has a molecular weight of 524.60 g/mol, XLogP of 2.71, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate is sourced from PubChem (CID 170115017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).