tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C38H42N6O5 — CID 122216774

IUPACtert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1
InChIInChI=1S/C38H42N6O5/c1-38(2,3)49-37(47)42-34(35(45)41-26-19-21-28(22-20-26)44-43-27-17-15-25(39)16-18-27)14-8-9-23-40-36(46)48-24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h4-7,10-13,15-22,33-34H,8-9,14,23-24,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)/b44-43+/t34-/m0/s1
InChIKeyPWMTXJHYSZWMTE-PTMQZNIRSA-N
MW662.79 g/mol
LogP8.23
Rot. Bonds12

About tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 122216774) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID122216774
Molecular FormulaC38H42N6O5
Molecular Weight662.79 g/mol
Exact Mass662.32
IUPAC Nametert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1
InChIInChI=1S/C38H42N6O5/c1-38(2,3)49-37(47)42-34(35(45)41-26-19-21-28(22-20-26)44-43-27-17-15-25(39)16-18-27)14-8-9-23-40-36(46)48-24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h4-7,10-13,15-22,33-34H,8-9,14,23-24,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)/b44-43+/t34-/m0/s1
InChIKeyPWMTXJHYSZWMTE-PTMQZNIRSA-N
XLogP8.23
TPSA156.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 122216774) is tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is PWMTXJHYSZWMTE-PTMQZNIRSA-N. The full InChI is InChI=1S/C38H42N6O5/c1-38(2,3)49-37(47)42-34(35(45)41-26-19-21-28(22-20-26)44-43-27-17-15-25(39)16-18-27)14-8-9-23-40-36(46)48-24-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h4-7,10-13,15-22,33-34H,8-9,14,23-24,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)/b44-43+/t34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 8.23, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 122216774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).