2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid

C36H39N7O11 — CID 100993708

IUPAC2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)[C@H](CCCN=C(NNC(=O)OCc1ccccc1)NNC(=O)OCc1ccccc1)NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C36H39N7O11/c1-51-33(48)27(38-30(44)20-43(21-31(45)46)32(47)29-19-26-15-8-9-17-28(26)54-29)16-10-18-37-34(39-41-35(49)52-22-24-11-4-2-5-12-24)40-42-36(50)53-23-25-13-6-3-7-14-25/h2-9,11-15,17,19,27H,10,16,18,20-23H2,1H3,(H,38,44)(H,41,49)(H,42,50)(H,45,46)(H2,37,39,40)/t27-/m0/s1
InChIKeyFODKJMYMTZSHBB-MHZLTWQESA-N
MW745.75 g/mol
LogP2.62
Rot. Bonds15

About 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 100993708) has the molecular formula C36H39N7O11 and a molecular weight of 745.75 g/mol. Its IUPAC name is 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid
PubChem CID100993708
Molecular FormulaC36H39N7O11
Molecular Weight745.75 g/mol
Exact Mass745.27
IUPAC Name2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)[C@H](CCCN=C(NNC(=O)OCc1ccccc1)NNC(=O)OCc1ccccc1)NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C36H39N7O11/c1-51-33(48)27(38-30(44)20-43(21-31(45)46)32(47)29-19-26-15-8-9-17-28(26)54-29)16-10-18-37-34(39-41-35(49)52-22-24-11-4-2-5-12-24)40-42-36(50)53-23-25-13-6-3-7-14-25/h2-9,11-15,17,19,27H,10,16,18,20-23H2,1H3,(H,38,44)(H,41,49)(H,42,50)(H,45,46)(H2,37,39,40)/t27-/m0/s1
InChIKeyFODKJMYMTZSHBB-MHZLTWQESA-N
XLogP2.62
TPSA239.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.75
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid
CID 10222936
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 2552428
methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 101393806
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10209266
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
CID 141117117
2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 100993688
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 100993708) is 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid is COC(=O)[C@H](CCCN=C(NNC(=O)OCc1ccccc1)NNC(=O)OCc1ccccc1)NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is FODKJMYMTZSHBB-MHZLTWQESA-N. The full InChI is InChI=1S/C36H39N7O11/c1-51-33(48)27(38-30(44)20-43(21-31(45)46)32(47)29-19-26-15-8-9-17-28(26)54-29)16-10-18-37-34(39-41-35(49)52-22-24-11-4-2-5-12-24)40-42-36(50)53-23-25-13-6-3-7-14-25/h2-9,11-15,17,19,27H,10,16,18,20-23H2,1H3,(H,38,44)(H,41,49)(H,42,50)(H,45,46)(H2,37,39,40)/t27-/m0/s1.
What are the key properties of 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 745.75 g/mol, XLogP of 2.62, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 100993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).