benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate

C34H46N6O6 — CID 10794128

IUPACbenzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
SMILESCC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H46N6O6/c1-23(2)15-27(18-36-29(31(35)41)16-24(3)4)38-32(42)30(39-33(43)45-20-25-11-7-5-8-12-25)17-28-19-40(22-37-28)34(44)46-21-26-13-9-6-10-14-26/h5-14,19,22-24,27,29-30,36H,15-18,20-21H2,1-4H3,(H2,35,41)(H,38,42)(H,39,43)/t27-,29-,30-/m0/s1
InChIKeyKSUVXXXAMPLXBP-BKHJTQGXSA-N
MW634.78 g/mol
LogP3.93
Rot. Bonds17

About benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate

benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate (PubChem CID 10794128) has the molecular formula C34H46N6O6 and a molecular weight of 634.78 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
PubChem CID10794128
Molecular FormulaC34H46N6O6
Molecular Weight634.78 g/mol
Exact Mass634.35
IUPAC Namebenzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
SMILESCC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H46N6O6/c1-23(2)15-27(18-36-29(31(35)41)16-24(3)4)38-32(42)30(39-33(43)45-20-25-11-7-5-8-12-25)17-28-19-40(22-37-28)34(44)46-21-26-13-9-6-10-14-26/h5-14,19,22-24,27,29-30,36H,15-18,20-21H2,1-4H3,(H2,35,41)(H,38,42)(H,39,43)/t27-,29-,30-/m0/s1
InChIKeyKSUVXXXAMPLXBP-BKHJTQGXSA-N
XLogP3.93
TPSA166.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate (CID 10794128) is benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate is CC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?
The InChIKey is KSUVXXXAMPLXBP-BKHJTQGXSA-N. The full InChI is InChI=1S/C34H46N6O6/c1-23(2)15-27(18-36-29(31(35)41)16-24(3)4)38-32(42)30(39-33(43)45-20-25-11-7-5-8-12-25)17-28-19-40(22-37-28)34(44)46-21-26-13-9-6-10-14-26/h5-14,19,22-24,27,29-30,36H,15-18,20-21H2,1-4H3,(H2,35,41)(H,38,42)(H,39,43)/t27-,29-,30-/m0/s1.
What are the key properties of benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate?
benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate has a molecular weight of 634.78 g/mol, XLogP of 3.93, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate is sourced from PubChem (CID 10794128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).