benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C38H34Cl5N3O8S — CID 99653676

IUPACbenzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C38H34Cl5N3O8S/c39-30-31(40)33(42)35(34(43)32(30)41)54-29(48)18-44-36(49)27(22-55-21-25-14-8-3-9-15-25)45-28(47)17-16-26(37(50)52-19-23-10-4-1-5-11-23)46-38(51)53-20-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2,(H,44,49)(H,45,47)(H,46,51)/t26-,27-/m0/s1
InChIKeyDTMGTYRWLKQYGV-SVBPBHIXSA-N
MW870.03 g/mol
LogP8.21
Rot. Bonds18

About benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 99653676) has the molecular formula C38H34Cl5N3O8S and a molecular weight of 870.03 g/mol. Its IUPAC name is benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID99653676
Molecular FormulaC38H34Cl5N3O8S
Molecular Weight870.03 g/mol
Exact Mass867.05
IUPAC Namebenzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C38H34Cl5N3O8S/c39-30-31(40)33(42)35(34(43)32(30)41)54-29(48)18-44-36(49)27(22-55-21-25-14-8-3-9-15-25)45-28(47)17-16-26(37(50)52-19-23-10-4-1-5-11-23)46-38(51)53-20-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2,(H,44,49)(H,45,47)(H,46,51)/t26-,27-/m0/s1
InChIKeyDTMGTYRWLKQYGV-SVBPBHIXSA-N
XLogP8.21
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.03
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate
CID 130272741
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate
CID 23318241
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 10056383
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10746994
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 99653676) is benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DTMGTYRWLKQYGV-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H34Cl5N3O8S/c39-30-31(40)33(42)35(34(43)32(30)41)54-29(48)18-44-36(49)27(22-55-21-25-14-8-3-9-15-25)45-28(47)17-16-26(37(50)52-19-23-10-4-1-5-11-23)46-38(51)53-20-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2,(H,44,49)(H,45,47)(H,46,51)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 870.03 g/mol, XLogP of 8.21, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 99653676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).