tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate

C33H39N5O4 — CID 102340899

IUPACtert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate
SMILES[H]/N=C1/[C@H](Cc2ccccc2)N([C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-31(40)35-21-13-20-27(30(39)36-23-25-16-9-5-10-17-25)38-28(22-24-14-7-4-8-15-24)29(34)37(32(38)41)26-18-11-6-12-19-26/h4-12,14-19,27-28,34H,13,20-23H2,1-3H3,(H,35,40)(H,36,39)/b34-29-/t27-,28-/m0/s1
InChIKeyUKVNOSPCWWNQSP-BOELDLFISA-N
MW569.71 g/mol
LogP5.51
Rot. Bonds11

About tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate (PubChem CID 102340899) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate
PubChem CID102340899
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Nametert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate
SMILES[H]/N=C1/[C@H](Cc2ccccc2)N([C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-31(40)35-21-13-20-27(30(39)36-23-25-16-9-5-10-17-25)38-28(22-24-14-7-4-8-15-24)29(34)37(32(38)41)26-18-11-6-12-19-26/h4-12,14-19,27-28,34H,13,20-23H2,1-3H3,(H,35,40)(H,36,39)/b34-29-/t27-,28-/m0/s1
InChIKeyUKVNOSPCWWNQSP-BOELDLFISA-N
XLogP5.51
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate (CID 102340899) is tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate is [H]/N=C1/[C@H](Cc2ccccc2)N([C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate?
The InChIKey is UKVNOSPCWWNQSP-BOELDLFISA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)42-31(40)35-21-13-20-27(30(39)36-23-25-16-9-5-10-17-25)38-28(22-24-14-7-4-8-15-24)29(34)37(32(38)41)26-18-11-6-12-19-26/h4-12,14-19,27-28,34H,13,20-23H2,1-3H3,(H,35,40)(H,36,39)/b34-29-/t27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate?
tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate is sourced from PubChem (CID 102340899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).