tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H44N4O4 — CID 46198359

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H44N4O4/c1-16(2)13-19(11-10-12-26)27-22(30)20(14-17(3)4)28-23(31)21(15-18(5)6)29-24(32)33-25(7,8)9/h10-11,16-21H,13-15H2,1-9H3,(H,27,30)(H,28,31)(H,29,32)/b11-10+/t19-,20+,21+/m1/s1
InChIKeyIZUMJOZHQSCRPD-QJPGHNONSA-N
MW464.65 g/mol
LogP4.07
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 46198359) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID46198359
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H44N4O4/c1-16(2)13-19(11-10-12-26)27-22(30)20(14-17(3)4)28-23(31)21(15-18(5)6)29-24(32)33-25(7,8)9/h10-11,16-21H,13-15H2,1-9H3,(H,27,30)(H,28,31)(H,29,32)/b11-10+/t19-,20+,21+/m1/s1
InChIKeyIZUMJOZHQSCRPD-QJPGHNONSA-N
XLogP4.07
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 54291347
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 46198359) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](/C=C/C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IZUMJOZHQSCRPD-QJPGHNONSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-16(2)13-19(11-10-12-26)27-22(30)20(14-17(3)4)28-23(31)21(15-18(5)6)29-24(32)33-25(7,8)9/h10-11,16-21H,13-15H2,1-9H3,(H,27,30)(H,28,31)(H,29,32)/b11-10+/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 464.65 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 46198359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).