benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate

C25H32N4O5 — CID 161223920

IUPACbenzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1Cc2cnn(c2)CCCNC(=O)C1=O
InChIInChI=1S/C25H32N4O5/c1-17(2)11-21(28-25(33)34-16-18-7-4-3-5-8-18)22(30)13-20-12-19-14-27-29(15-19)10-6-9-26-24(32)23(20)31/h3-5,7-8,14-15,17,20-21H,6,9-13,16H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyUXWKVQQUJKJAJZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.43
Rot. Bonds8

About benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate

benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 161223920) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID161223920
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namebenzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1Cc2cnn(c2)CCCNC(=O)C1=O
InChIInChI=1S/C25H32N4O5/c1-17(2)11-21(28-25(33)34-16-18-7-4-3-5-8-18)22(30)13-20-12-19-14-27-29(15-19)10-6-9-26-24(32)23(20)31/h3-5,7-8,14-15,17,20-21H,6,9-13,16H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyUXWKVQQUJKJAJZ-UHFFFAOYSA-N
XLogP2.43
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
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-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydropyrido[3,4-e]azecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159033028
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
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-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydroimidazo[1,5-a][1,6]diazecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 160647655
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate (CID 161223920) is benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1Cc2cnn(c2)CCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is UXWKVQQUJKJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(2)11-21(28-25(33)34-16-18-7-4-3-5-8-18)22(30)13-20-12-19-14-27-29(15-19)10-6-9-26-24(32)23(20)31/h3-5,7-8,14-15,17,20-21H,6,9-13,16H2,1-2H3,(H,26,32)(H,28,33).
What are the key properties of benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 161223920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).