tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate

C40H57N9O14 — CID 22088378

IUPACtert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCC(=O)N(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1
InChIInChI=1S/C40H57N9O14/c1-40(2,3)63-39(60)46-45-35(56)11-6-12-36(57)49(19-17-41-31(52)7-4-9-33(54)43-23-25-13-15-27(29(50)21-25)37(58)47-61)20-18-42-32(53)8-5-10-34(55)44-24-26-14-16-28(30(51)22-26)38(59)48-62/h13-16,21-22,50-51,61-62H,4-12,17-20,23-24H2,1-3H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)(H,46,60)(H,47,58)(H,48,59)
InChIKeyFXGHJZYDIVGSFN-UHFFFAOYSA-N
MW887.94 g/mol
LogP0.40
Rot. Bonds24

About tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate

tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate (PubChem CID 22088378) has the molecular formula C40H57N9O14 and a molecular weight of 887.94 g/mol. Its IUPAC name is tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate
PubChem CID22088378
Molecular FormulaC40H57N9O14
Molecular Weight887.94 g/mol
Exact Mass887.40
IUPAC Nametert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCC(=O)N(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1
InChIInChI=1S/C40H57N9O14/c1-40(2,3)63-39(60)46-45-35(56)11-6-12-36(57)49(19-17-41-31(52)7-4-9-33(54)43-23-25-13-15-27(29(50)21-25)37(58)47-61)20-18-42-32(53)8-5-10-34(55)44-24-26-14-16-28(30(51)22-26)38(59)48-62/h13-16,21-22,50-51,61-62H,4-12,17-20,23-24H2,1-3H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)(H,46,60)(H,47,58)(H,48,59)
InChIKeyFXGHJZYDIVGSFN-UHFFFAOYSA-N
XLogP0.40
TPSA343.26 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.94
LogP ≤ 50.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate with MolForge

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Related Compounds

N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide
CID 54212006
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
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tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
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tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
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tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
CID 55527464
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate (CID 22088378) is tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCCC(=O)N(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1.
What is the InChIKey of tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate?
The InChIKey is FXGHJZYDIVGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N9O14/c1-40(2,3)63-39(60)46-45-35(56)11-6-12-36(57)49(19-17-41-31(52)7-4-9-33(54)43-23-25-13-15-27(29(50)21-25)37(58)47-61)20-18-42-32(53)8-5-10-34(55)44-24-26-14-16-28(30(51)22-26)38(59)48-62/h13-16,21-22,50-51,61-62H,4-12,17-20,23-24H2,1-3H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)(H,46,60)(H,47,58)(H,48,59).
What are the key properties of tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate?
tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate has a molecular weight of 887.94 g/mol, XLogP of 0.40, 24 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate is sourced from PubChem (CID 22088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).