tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate

C25H47N7O6 — CID 10053064

IUPACtert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H47N7O6/c1-15(2)13-19(31-22(35)20(16(3)4)29-17(5)33)21(34)30-18(14-28-32-23(26)36)11-9-10-12-27-24(37)38-25(6,7)8/h14-16,18-20H,9-13H2,1-8H3,(H,27,37)(H,29,33)(H,30,34)(H,31,35)(H3,26,32,36)/b28-14+/t18-,19-,20-/m0/s1
InChIKeyFVYCZMYUAHHDBG-ZWBPXFRXSA-N
MW541.69 g/mol
LogP1.51
Rot. Bonds15

About tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate

tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate (PubChem CID 10053064) has the molecular formula C25H47N7O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
PubChem CID10053064
Molecular FormulaC25H47N7O6
Molecular Weight541.69 g/mol
Exact Mass541.36
IUPAC Nametert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H47N7O6/c1-15(2)13-19(31-22(35)20(16(3)4)29-17(5)33)21(34)30-18(14-28-32-23(26)36)11-9-10-12-27-24(37)38-25(6,7)8/h14-16,18-20H,9-13H2,1-8H3,(H,27,37)(H,29,33)(H,30,34)(H,31,35)(H3,26,32,36)/b28-14+/t18-,19-,20-/m0/s1
InChIKeyFVYCZMYUAHHDBG-ZWBPXFRXSA-N
XLogP1.51
TPSA193.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
CID 10438377
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
CID 10251935
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
CID 88635058
methyl (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoate
CID 10096359
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 10527135
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10897933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate (CID 10053064) is tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCCNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?
The InChIKey is FVYCZMYUAHHDBG-ZWBPXFRXSA-N. The full InChI is InChI=1S/C25H47N7O6/c1-15(2)13-19(31-22(35)20(16(3)4)29-17(5)33)21(34)30-18(14-28-32-23(26)36)11-9-10-12-27-24(37)38-25(6,7)8/h14-16,18-20H,9-13H2,1-8H3,(H,27,37)(H,29,33)(H,30,34)(H,31,35)(H3,26,32,36)/b28-14+/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?
tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 1.51, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate is sourced from PubChem (CID 10053064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).