benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate

C23H30N4O4 — CID 86655968

IUPACbenzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate
SMILESCC(C)[C@H]1COCC=CCn2cnc(c2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H30N4O4/c1-17(2)21-15-30-11-7-6-10-27-13-19(24-16-27)12-20(22(28)25-21)26-23(29)31-14-18-8-4-3-5-9-18/h3-9,13,16-17,20-21H,10-12,14-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m1/s1
InChIKeyPAKXXKYINRWESR-NHCUHLMSSA-N
MW426.52 g/mol
LogP2.45
Rot. Bonds4

About benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate

benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate (PubChem CID 86655968) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate
PubChem CID86655968
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namebenzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate
SMILESCC(C)[C@H]1COCC=CCn2cnc(c2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H30N4O4/c1-17(2)21-15-30-11-7-6-10-27-13-19(24-16-27)12-20(22(28)25-21)26-23(29)31-14-18-8-4-3-5-9-18/h3-9,13,16-17,20-21H,10-12,14-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m1/s1
InChIKeyPAKXXKYINRWESR-NHCUHLMSSA-N
XLogP2.45
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-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

9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate
CID 88928361
benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731531
benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate
CID 503815
benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607866
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
CID 127043306
benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
CID 127043110
5-(phenylmethoxycarbonylamino)-3-propan-2-yl-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 118578727
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid
CID 67320472

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate?
The IUPAC name of benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate (CID 86655968) is benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate.
What is the SMILES notation for benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate?
The canonical SMILES for benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate is CC(C)[C@H]1COCC=CCn2cnc(c2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate?
The InChIKey is PAKXXKYINRWESR-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-17(2)21-15-30-11-7-6-10-27-13-19(24-16-27)12-20(22(28)25-21)26-23(29)31-14-18-8-4-3-5-9-18/h3-9,13,16-17,20-21H,10-12,14-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m1/s1.
What are the key properties of benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate?
benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate is sourced from PubChem (CID 86655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).