tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C32H35N5O5 — CID 178156738

IUPACtert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H35N5O5/c1-32(2,3)42-30(39)28(14-8-9-19-34-29(38)21-15-17-22(18-16-21)36-37-33)35-31(40)41-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,15-18,27-28H,8-9,14,19-20H2,1-3H3,(H,34,38)(H,35,40)/t28-/m0/s1
InChIKeyGQMSNQJUGCCGCM-NDEPHWFRSA-N
MW569.66 g/mol
LogP6.78
Rot. Bonds11

About tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 178156738) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID178156738
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Nametert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H35N5O5/c1-32(2,3)42-30(39)28(14-8-9-19-34-29(38)21-15-17-22(18-16-21)36-37-33)35-31(40)41-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,15-18,27-28H,8-9,14,19-20H2,1-3H3,(H,34,38)(H,35,40)/t28-/m0/s1
InChIKeyGQMSNQJUGCCGCM-NDEPHWFRSA-N
XLogP6.78
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
CID 11443014
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 178156738) is tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is GQMSNQJUGCCGCM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-32(2,3)42-30(39)28(14-8-9-19-34-29(38)21-15-17-22(18-16-21)36-37-33)35-31(40)41-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,15-18,27-28H,8-9,14,19-20H2,1-3H3,(H,34,38)(H,35,40)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 569.66 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 178156738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).