tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate

C25H40N4O7 — CID 91037731

IUPACtert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@](Cc1ccccc1)(OC(N)=O)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O7/c1-23(2,3)35-21(32)28-14-10-13-25(34-20(26)31,17-18-11-8-7-9-12-18)19(30)27-15-16-29-22(33)36-24(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t25-/m0/s1
InChIKeyLLWHYBFJLFUGSI-VWLOTQADSA-N
MW508.62 g/mol
LogP3.01
Rot. Bonds11

About tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate (PubChem CID 91037731) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
PubChem CID91037731
Molecular FormulaC25H40N4O7
Molecular Weight508.62 g/mol
Exact Mass508.29
IUPAC Nametert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@](Cc1ccccc1)(OC(N)=O)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O7/c1-23(2,3)35-21(32)28-14-10-13-25(34-20(26)31,17-18-11-8-7-9-12-18)19(30)27-15-16-29-22(33)36-24(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t25-/m0/s1
InChIKeyLLWHYBFJLFUGSI-VWLOTQADSA-N
XLogP3.01
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate (CID 91037731) is tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCC[C@@](Cc1ccccc1)(OC(N)=O)C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?
The InChIKey is LLWHYBFJLFUGSI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-23(2,3)35-21(32)28-14-10-13-25(34-20(26)31,17-18-11-8-7-9-12-18)19(30)27-15-16-29-22(33)36-24(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3,(H2,26,31)(H,27,30)(H,28,32)(H,29,33)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?
tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 91037731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).