tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate

C28H39N3O3 — CID 118899217

IUPACtert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
SMILESCc1cccc(CNC(=O)[C@H](CCCCNC2CC2c2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O3/c1-20-11-10-12-21(17-20)19-30-26(32)24(31-27(33)34-28(2,3)4)15-8-9-16-29-25-18-23(25)22-13-6-5-7-14-22/h5-7,10-14,17,23-25,29H,8-9,15-16,18-19H2,1-4H3,(H,30,32)(H,31,33)/t23?,24-,25?/m0/s1
InChIKeyVZQIMEFYETUTKU-BQCMWAFGSA-N
MW465.64 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate (PubChem CID 118899217) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
PubChem CID118899217
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Nametert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
SMILESCc1cccc(CNC(=O)[C@H](CCCCNC2CC2c2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O3/c1-20-11-10-12-21(17-20)19-30-26(32)24(31-27(33)34-28(2,3)4)15-8-9-16-29-25-18-23(25)22-13-6-5-7-14-22/h5-7,10-14,17,23-25,29H,8-9,15-16,18-19H2,1-4H3,(H,30,32)(H,31,33)/t23?,24-,25?/m0/s1
InChIKeyVZQIMEFYETUTKU-BQCMWAFGSA-N
XLogP4.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate (CID 118899217) is tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate is Cc1cccc(CNC(=O)[C@H](CCCCNC2CC2c2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate?
The InChIKey is VZQIMEFYETUTKU-BQCMWAFGSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-20-11-10-12-21(17-20)19-30-26(32)24(31-27(33)34-28(2,3)4)15-8-9-16-29-25-18-23(25)22-13-6-5-7-14-22/h5-7,10-14,17,23-25,29H,8-9,15-16,18-19H2,1-4H3,(H,30,32)(H,31,33)/t23?,24-,25?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate has a molecular weight of 465.64 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate is sourced from PubChem (CID 118899217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).