tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate

C19H25N7O4 — CID 131746940

IUPACtert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H25N7O4/c1-19(2,3)30-18(29)22-10-5-4-9-15(16(27)12-23-20)24-17(28)13-7-6-8-14(11-13)25-26-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,29)(H,24,28)/t15-/m0/s1
InChIKeyCRAMXBMRDPLGCP-HNNXBMFYSA-N
MW415.45 g/mol
LogP3.29
Rot. Bonds10

About tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate (PubChem CID 131746940) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
PubChem CID131746940
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Nametert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H25N7O4/c1-19(2,3)30-18(29)22-10-5-4-9-15(16(27)12-23-20)24-17(28)13-7-6-8-14(11-13)25-26-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,29)(H,24,28)/t15-/m0/s1
InChIKeyCRAMXBMRDPLGCP-HNNXBMFYSA-N
XLogP3.29
TPSA169.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174867206
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
CID 161278293
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
CID 170915432
tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 158037727
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 178156738
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
CID 169326167
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
CID 159225557
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate (CID 131746940) is tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate?
The InChIKey is CRAMXBMRDPLGCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-19(2,3)30-18(29)22-10-5-4-9-15(16(27)12-23-20)24-17(28)13-7-6-8-14(11-13)25-26-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,29)(H,24,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate has a molecular weight of 415.45 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate is sourced from PubChem (CID 131746940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).