tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H51N3O6 — CID 15615049

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H51N3O6/c1-7-14-28(37)29(38)25(20-23-15-10-8-11-16-23)34-30(39)26(19-22(2)3)35-31(40)27(21-24-17-12-9-13-18-24)36-32(41)42-33(4,5)6/h9,12-13,17-18,22-23,25-27H,7-8,10-11,14-16,19-21H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-/m0/s1
InChIKeyIHADAHMXUIVHEE-QKDODKLFSA-N
MW585.79 g/mol
LogP5.05
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15615049) has the molecular formula C33H51N3O6 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID15615049
Molecular FormulaC33H51N3O6
Molecular Weight585.79 g/mol
Exact Mass585.38
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H51N3O6/c1-7-14-28(37)29(38)25(20-23-15-10-8-11-16-23)34-30(39)26(19-22(2)3)35-31(40)27(21-24-17-12-9-13-18-24)36-32(41)42-33(4,5)6/h9,12-13,17-18,22-23,25-27H,7-8,10-11,14-16,19-21H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-/m0/s1
InChIKeyIHADAHMXUIVHEE-QKDODKLFSA-N
XLogP5.05
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15615049) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is IHADAHMXUIVHEE-QKDODKLFSA-N. The full InChI is InChI=1S/C33H51N3O6/c1-7-14-28(37)29(38)25(20-23-15-10-8-11-16-23)34-30(39)26(19-22(2)3)35-31(40)27(21-24-17-12-9-13-18-24)36-32(41)42-33(4,5)6/h9,12-13,17-18,22-23,25-27H,7-8,10-11,14-16,19-21H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15615049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).