methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H59N7O7 — CID 11527945

IUPACmethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc3cccnc23)C1=O
InChIInChI=1S/C45H59N7O7/c1-8-30(2)39(52-25-24-50(44(52)57)28-34-17-12-16-33-18-13-23-46-38(33)34)41(54)47-36(26-31-14-10-9-11-15-31)37(53)29-51(27-32-19-21-35(58-6)22-20-32)49-42(55)40(45(3,4)5)48-43(56)59-7/h9-23,30,36-37,39-40,53H,8,24-29H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)
InChIKeyLIPRCNCXQAMFLP-UHFFFAOYSA-N
MW810.01 g/mol
LogP5.29
Rot. Bonds18

About methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11527945) has the molecular formula C45H59N7O7 and a molecular weight of 810.01 g/mol. Its IUPAC name is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11527945
Molecular FormulaC45H59N7O7
Molecular Weight810.01 g/mol
Exact Mass809.45
IUPAC Namemethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc3cccnc23)C1=O
InChIInChI=1S/C45H59N7O7/c1-8-30(2)39(52-25-24-50(44(52)57)28-34-17-12-16-33-18-13-23-46-38(33)34)41(54)47-36(26-31-14-10-9-11-15-31)37(53)29-51(27-32-19-21-35(58-6)22-20-32)49-42(55)40(45(3,4)5)48-43(56)59-7/h9-23,30,36-37,39-40,53H,8,24-29H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)
InChIKeyLIPRCNCXQAMFLP-UHFFFAOYSA-N
XLogP5.29
TPSA165.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11527945) is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc3cccnc23)C1=O.
What is the InChIKey of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LIPRCNCXQAMFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O7/c1-8-30(2)39(52-25-24-50(44(52)57)28-34-17-12-16-33-18-13-23-46-38(33)34)41(54)47-36(26-31-14-10-9-11-15-31)37(53)29-51(27-32-19-21-35(58-6)22-20-32)49-42(55)40(45(3,4)5)48-43(56)59-7/h9-23,30,36-37,39-40,53H,8,24-29H2,1-7H3,(H,47,54)(H,48,56)(H,49,55).
What are the key properties of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 810.01 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(quinolin-8-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11527945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).