methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H45N5O6 — CID 11672070

IUPACmethyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C41H45N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(26-31-20-17-28(18-21-31)16-19-30-13-10-22-42-25-30)27-41(51,24-29-11-6-5-7-12-29)38(49)43-35-33-15-9-8-14-32(33)23-34(35)47/h5-15,17-18,20-22,25,34-36,47,51H,23-24,26-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41+/m1/s1
InChIKeyFFUVEXRFABJFNM-DIKLSXIISA-N
MW703.84 g/mol
LogP3.83
Rot. Bonds11

About methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11672070) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11672070
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC Namemethyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C41H45N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(26-31-20-17-28(18-21-31)16-19-30-13-10-22-42-25-30)27-41(51,24-29-11-6-5-7-12-29)38(49)43-35-33-15-9-8-14-32(33)23-34(35)47/h5-15,17-18,20-22,25,34-36,47,51H,23-24,26-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41+/m1/s1
InChIKeyFFUVEXRFABJFNM-DIKLSXIISA-N
XLogP3.83
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.84
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]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-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11672070) is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FFUVEXRFABJFNM-DIKLSXIISA-N. The full InChI is InChI=1S/C41H45N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(26-31-20-17-28(18-21-31)16-19-30-13-10-22-42-25-30)27-41(51,24-29-11-6-5-7-12-29)38(49)43-35-33-15-9-8-14-32(33)23-34(35)47/h5-15,17-18,20-22,25,34-36,47,51H,23-24,26-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 703.84 g/mol, XLogP of 3.83, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11672070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).