tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C25H33N5O5 — CID 10163045

IUPACtert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(33)30-20(16-34-15-17-8-5-4-6-9-17)23(32)29-14-21(31)28-13-18-10-7-11-19(12-18)22(26)27/h4-12,20H,13-16H2,1-3H3,(H3,26,27)(H,28,31)(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyMVPKMPWWIZQVRS-HXUWFJFHSA-N
MW483.57 g/mol
LogP1.81
Rot. Bonds11

About tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 10163045) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID10163045
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(33)30-20(16-34-15-17-8-5-4-6-9-17)23(32)29-14-21(31)28-13-18-10-7-11-19(12-18)22(26)27/h4-12,20H,13-16H2,1-3H3,(H3,26,27)(H,28,31)(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyMVPKMPWWIZQVRS-HXUWFJFHSA-N
XLogP1.81
TPSA155.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-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

dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
CID 131716233
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 10163045) is tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is [H]/N=C(\N)c1cccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is MVPKMPWWIZQVRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-25(2,3)35-24(33)30-20(16-34-15-17-8-5-4-6-9-17)23(32)29-14-21(31)28-13-18-10-7-11-19(12-18)22(26)27/h4-12,20H,13-16H2,1-3H3,(H3,26,27)(H,28,31)(H,29,32)(H,30,33)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 1.81, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 10163045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).