benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H36IN5O5 — CID 170116014

IUPACbenzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)O)C(=O)Nc1ccc(CI)cc1
InChIInChI=1S/C26H36IN5O5/c1-17(2)22(32-26(36)37-16-19-7-4-3-5-8-19)24(34)31-21(9-6-14-29-25(28)35)23(33)30-20-12-10-18(15-27)11-13-20/h3-5,7-8,10-13,17,21-22,25,29,35H,6,9,14-16,28H2,1-2H3,(H,30,33)(H,31,34)(H,32,36)
InChIKeyZKTZFBDAYGTHER-UHFFFAOYSA-N
MW625.51 g/mol
LogP2.60
Rot. Bonds14

About benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170116014) has the molecular formula C26H36IN5O5 and a molecular weight of 625.51 g/mol. Its IUPAC name is benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID170116014
Molecular FormulaC26H36IN5O5
Molecular Weight625.51 g/mol
Exact Mass625.18
IUPAC Namebenzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)O)C(=O)Nc1ccc(CI)cc1
InChIInChI=1S/C26H36IN5O5/c1-17(2)22(32-26(36)37-16-19-7-4-3-5-8-19)24(34)31-21(9-6-14-29-25(28)35)23(33)30-20-12-10-18(15-27)11-13-20/h3-5,7-8,10-13,17,21-22,25,29,35H,6,9,14-16,28H2,1-2H3,(H,30,33)(H,31,34)(H,32,36)
InChIKeyZKTZFBDAYGTHER-UHFFFAOYSA-N
XLogP2.60
TPSA154.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126714030
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 170116014) is benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)O)C(=O)Nc1ccc(CI)cc1.
What is the InChIKey of benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZKTZFBDAYGTHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36IN5O5/c1-17(2)22(32-26(36)37-16-19-7-4-3-5-8-19)24(34)31-21(9-6-14-29-25(28)35)23(33)30-20-12-10-18(15-27)11-13-20/h3-5,7-8,10-13,17,21-22,25,29,35H,6,9,14-16,28H2,1-2H3,(H,30,33)(H,31,34)(H,32,36).
What are the key properties of benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 625.51 g/mol, XLogP of 2.60, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170116014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).