benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate

C44H65N3O12 — CID 159527031

IUPACbenzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
SMILESCC[C@H](CC(=O)OCc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCONC(=O)OC(C)(C)C
InChIInChI=1S/C44H65N3O12/c1-6-35(29-39(49)56-31-33-17-10-8-11-18-33)41(51)45-23-15-14-21-37(46-42(52)36(7-2)30-40(50)57-32-34-19-12-9-13-20-34)38(48)22-16-24-54-25-26-55-27-28-58-47-43(53)59-44(3,4)5/h8-13,17-20,35-37H,6-7,14-16,21-32H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)/t35-,36-,37+/m1/s1
InChIKeyBNFOWPNLRNIQPR-RQOYOAKWSA-N
MW828.01 g/mol
LogP5.92
Rot. Bonds30

About benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate

benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate (PubChem CID 159527031) has the molecular formula C44H65N3O12 and a molecular weight of 828.01 g/mol. Its IUPAC name is benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
PubChem CID159527031
Molecular FormulaC44H65N3O12
Molecular Weight828.01 g/mol
Exact Mass827.46
IUPAC Namebenzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
SMILESCC[C@H](CC(=O)OCc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCONC(=O)OC(C)(C)C
InChIInChI=1S/C44H65N3O12/c1-6-35(29-39(49)56-31-33-17-10-8-11-18-33)41(51)45-23-15-14-21-37(46-42(52)36(7-2)30-40(50)57-32-34-19-12-9-13-20-34)38(48)22-16-24-54-25-26-55-27-28-58-47-43(53)59-44(3,4)5/h8-13,17-20,35-37H,6-7,14-16,21-32H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)/t35-,36-,37+/m1/s1
InChIKeyBNFOWPNLRNIQPR-RQOYOAKWSA-N
XLogP5.92
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.01
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate?
The IUPAC name of benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate (CID 159527031) is benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate.
What is the SMILES notation for benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate?
The canonical SMILES for benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate is CC[C@H](CC(=O)OCc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC)CC(=O)OCc1ccccc1)C(=O)CCCOCCOCCONC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate?
The InChIKey is BNFOWPNLRNIQPR-RQOYOAKWSA-N. The full InChI is InChI=1S/C44H65N3O12/c1-6-35(29-39(49)56-31-33-17-10-8-11-18-33)41(51)45-23-15-14-21-37(46-42(52)36(7-2)30-40(50)57-32-34-19-12-9-13-20-34)38(48)22-16-24-54-25-26-55-27-28-58-47-43(53)59-44(3,4)5/h8-13,17-20,35-37H,6-7,14-16,21-32H2,1-5H3,(H,45,51)(H,46,52)(H,47,53)/t35-,36-,37+/m1/s1.
What are the key properties of benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate?
benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate has a molecular weight of 828.01 g/mol, XLogP of 5.92, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate is sourced from PubChem (CID 159527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).