tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H49N3O5 — CID 10769339

IUPACtert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCCO
InChIInChI=1S/C33H49N3O5/c1-32(2,3)41-31(40)35-28(24-26-18-12-10-13-19-26)29(38)36-33(4,25-27-20-14-11-15-21-27)30(39)34-22-16-8-6-5-7-9-17-23-37/h10-15,18-21,28,37H,5-9,16-17,22-25H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t28-,33?/m0/s1
InChIKeyLWDXMVWKNRMCQS-YCIOTGQKSA-N
MW567.77 g/mol
LogP5.08
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10769339) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10769339
Molecular FormulaC33H49N3O5
Molecular Weight567.77 g/mol
Exact Mass567.37
IUPAC Nametert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCCO
InChIInChI=1S/C33H49N3O5/c1-32(2,3)41-31(40)35-28(24-26-18-12-10-13-19-26)29(38)36-33(4,25-27-20-14-11-15-21-27)30(39)34-22-16-8-6-5-7-9-17-23-37/h10-15,18-21,28,37H,5-9,16-17,22-25H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t28-,33?/m0/s1
InChIKeyLWDXMVWKNRMCQS-YCIOTGQKSA-N
XLogP5.08
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-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-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10769339) is tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCCO.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LWDXMVWKNRMCQS-YCIOTGQKSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-32(2,3)41-31(40)35-28(24-26-18-12-10-13-19-26)29(38)36-33(4,25-27-20-14-11-15-21-27)30(39)34-22-16-8-6-5-7-9-17-23-37/h10-15,18-21,28,37H,5-9,16-17,22-25H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t28-,33?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 567.77 g/mol, XLogP of 5.08, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-(9-hydroxynonylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10769339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).