benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

C43H49ClN4O8 — CID 10581107

IUPACbenzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C43H49ClN4O8/c1-43(2,3)56-42(53)48-36(20-12-13-25-45-41(52)55-29-33-18-10-11-19-35(33)44)39(50)47-37(26-30-14-6-4-7-15-30)40(51)46-34-23-21-31(22-24-34)27-38(49)54-28-32-16-8-5-9-17-32/h4-11,14-19,21-24,36-37H,12-13,20,25-29H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)(H,48,53)/t36-,37-/m0/s1
InChIKeyTZWMFFRVNQXLOT-BCRBLDSWSA-N
MW785.34 g/mol
LogP7.28
Rot. Bonds18

About benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (PubChem CID 10581107) has the molecular formula C43H49ClN4O8 and a molecular weight of 785.34 g/mol. Its IUPAC name is benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
PubChem CID10581107
Molecular FormulaC43H49ClN4O8
Molecular Weight785.34 g/mol
Exact Mass784.32
IUPAC Namebenzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C43H49ClN4O8/c1-43(2,3)56-42(53)48-36(20-12-13-25-45-41(52)55-29-33-18-10-11-19-35(33)44)39(50)47-37(26-30-14-6-4-7-15-30)40(51)46-34-23-21-31(22-24-34)27-38(49)54-28-32-16-8-5-9-17-32/h4-11,14-19,21-24,36-37H,12-13,20,25-29H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)(H,48,53)/t36-,37-/m0/s1
InChIKeyTZWMFFRVNQXLOT-BCRBLDSWSA-N
XLogP7.28
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.34
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123986804
2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid
CID 155894539
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
CID 101039744
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (CID 10581107) is benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The InChIKey is TZWMFFRVNQXLOT-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H49ClN4O8/c1-43(2,3)56-42(53)48-36(20-12-13-25-45-41(52)55-29-33-18-10-11-19-35(33)44)39(50)47-37(26-30-14-6-4-7-15-30)40(51)46-34-23-21-31(22-24-34)27-38(49)54-28-32-16-8-5-9-17-32/h4-11,14-19,21-24,36-37H,12-13,20,25-29H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)(H,48,53)/t36-,37-/m0/s1.
What are the key properties of benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate has a molecular weight of 785.34 g/mol, XLogP of 7.28, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 10581107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).