benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H35N5O5 — CID 138731256

IUPACbenzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCc2cnncc2CCCCNC(=O)C1=O
InChIInChI=1S/C27H35N5O5/c1-18(2)14-23(32-27(36)37-17-19-8-4-3-5-9-19)25(34)31-22-12-11-21-16-30-29-15-20(21)10-6-7-13-28-26(35)24(22)33/h3-5,8-9,15-16,18,22-23H,6-7,10-14,17H2,1-2H3,(H,28,35)(H,31,34)(H,32,36)
InChIKeySHPNFTHXFCBDMK-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.26
Rot. Bonds7

About benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138731256) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID138731256
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Namebenzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCc2cnncc2CCCCNC(=O)C1=O
InChIInChI=1S/C27H35N5O5/c1-18(2)14-23(32-27(36)37-17-19-8-4-3-5-9-19)25(34)31-22-12-11-21-16-30-29-15-20(21)10-6-7-13-28-26(35)24(22)33/h3-5,8-9,15-16,18,22-23H,6-7,10-14,17H2,1-2H3,(H,28,35)(H,31,34)(H,32,36)
InChIKeySHPNFTHXFCBDMK-UHFFFAOYSA-N
XLogP2.26
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089
benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730428
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047
benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 159047921
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 138730934
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(1,3-thiazol-5-yl)ethyl]carbamate
CID 138730930
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138731256) is benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCc2cnncc2CCCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SHPNFTHXFCBDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-18(2)14-23(32-27(36)37-17-19-8-4-3-5-9-19)25(34)31-22-12-11-21-16-30-29-15-20(21)10-6-7-13-28-26(35)24(22)33/h3-5,8-9,15-16,18,22-23H,6-7,10-14,17H2,1-2H3,(H,28,35)(H,31,34)(H,32,36).
What are the key properties of benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138731256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).