tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C30H46N8O4 — CID 44597947

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1
InChIInChI=1S/C30H46N8O4/c1-30(2,3)42-29(41)38-24(17-22-19-34-25(36-22)21-13-8-5-9-14-21)27(40)37-23(15-10-16-33-28(31)32)26(39)35-18-20-11-6-4-7-12-20/h4,6-7,11-12,19,21,23-24H,5,8-10,13-18H2,1-3H3,(H,34,36)(H,35,39)(H,37,40)(H,38,41)(H4,31,32,33)/t23-,24-/m0/s1
InChIKeyQMSJLLJTHQWFNS-ZEQRLZLVSA-N
MW582.75 g/mol
LogP2.75
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 44597947) has the molecular formula C30H46N8O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID44597947
Molecular FormulaC30H46N8O4
Molecular Weight582.75 g/mol
Exact Mass582.36
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1
InChIInChI=1S/C30H46N8O4/c1-30(2,3)42-29(41)38-24(17-22-19-34-25(36-22)21-13-8-5-9-14-21)27(40)37-23(15-10-16-33-28(31)32)26(39)35-18-20-11-6-4-7-12-20/h4,6-7,11-12,19,21,23-24H,5,8-10,13-18H2,1-3H3,(H,34,36)(H,35,39)(H,37,40)(H,38,41)(H4,31,32,33)/t23-,24-/m0/s1
InChIKeyQMSJLLJTHQWFNS-ZEQRLZLVSA-N
XLogP2.75
TPSA189.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44597945
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44596328
methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclohexyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 44596659
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
methyl (2S)-2-[[(2S)-2-amino-3-(2-cyclobutyl-1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 44596657
tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118706268
(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11587430
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966
(3S)-3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 11787370
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 13178799
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 44597947) is tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QMSJLLJTHQWFNS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H46N8O4/c1-30(2,3)42-29(41)38-24(17-22-19-34-25(36-22)21-13-8-5-9-14-21)27(40)37-23(15-10-16-33-28(31)32)26(39)35-18-20-11-6-4-7-12-20/h4,6-7,11-12,19,21,23-24H,5,8-10,13-18H2,1-3H3,(H,34,36)(H,35,39)(H,37,40)(H,38,41)(H4,31,32,33)/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 582.75 g/mol, XLogP of 2.75, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44597947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).