ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C40H61N7O8 — CID 122216770

IUPACditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H](CCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H61N7O8/c1-38(2,3)53-35(50)26(25-32(36(51)54-39(4,5)6)45-37(52)55-40(7,8)9)13-12-15-33(48)44-31(14-10-11-24-41)34(49)43-28-20-22-30(23-21-28)47-46-29-18-16-27(42)17-19-29/h16-23,26,31-32H,10-15,24-25,41-42H2,1-9H3,(H,43,49)(H,44,48)(H,45,52)/b47-46+/t26-,31+,32+/m1/s1
InChIKeyZDSZWOBYKPIVBW-IJEAWZPDSA-N
MW767.97 g/mol
LogP6.99
Rot. Bonds18

About ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 122216770) has the molecular formula C40H61N7O8 and a molecular weight of 767.97 g/mol. Its IUPAC name is ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID122216770
Molecular FormulaC40H61N7O8
Molecular Weight767.97 g/mol
Exact Mass767.46
IUPAC Nameditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H](CCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H61N7O8/c1-38(2,3)53-35(50)26(25-32(36(51)54-39(4,5)6)45-37(52)55-40(7,8)9)13-12-15-33(48)44-31(14-10-11-24-41)34(49)43-28-20-22-30(23-21-28)47-46-29-18-16-27(42)17-19-29/h16-23,26,31-32H,10-15,24-25,41-42H2,1-9H3,(H,43,49)(H,44,48)(H,45,52)/b47-46+/t26-,31+,32+/m1/s1
InChIKeyZDSZWOBYKPIVBW-IJEAWZPDSA-N
XLogP6.99
TPSA225.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
(2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 160848374
(2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 126713553

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 122216770) is ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@@H](CCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is ZDSZWOBYKPIVBW-IJEAWZPDSA-N. The full InChI is InChI=1S/C40H61N7O8/c1-38(2,3)53-35(50)26(25-32(36(51)54-39(4,5)6)45-37(52)55-40(7,8)9)13-12-15-33(48)44-31(14-10-11-24-41)34(49)43-28-20-22-30(23-21-28)47-46-29-18-16-27(42)17-19-29/h16-23,26,31-32H,10-15,24-25,41-42H2,1-9H3,(H,43,49)(H,44,48)(H,45,52)/b47-46+/t26-,31+,32+/m1/s1.
What are the key properties of ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 767.97 g/mol, XLogP of 6.99, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4S)-2-[4-[[(2S)-6-amino-1-[4-[(4-aminophenyl)diazenyl]anilino]-1-oxohexan-2-yl]amino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 122216770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).