ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate

C29H42N4O11S — CID 91384110

IUPACethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
SMILESCCOC(=O)CCC(C=CS(C)(=O)=O)NC(=O)CNC(=O)C(CCC(=O)OCC)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H42N4O11S/c1-5-42-25(35)14-12-22(16-17-45(4,40)41)32-24(34)18-30-28(38)23(13-15-26(36)43-6-2)33-27(37)20(3)31-29(39)44-19-21-10-8-7-9-11-21/h7-11,16-17,20,22-23H,5-6,12-15,18-19H2,1-4H3,(H,30,38)(H,31,39)(H,32,34)(H,33,37)
InChIKeyMUZQSYQGKMPRFT-UHFFFAOYSA-N
MW654.74 g/mol
LogP0.63
Rot. Bonds19

About ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate

ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate (PubChem CID 91384110) has the molecular formula C29H42N4O11S and a molecular weight of 654.74 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
PubChem CID91384110
Molecular FormulaC29H42N4O11S
Molecular Weight654.74 g/mol
Exact Mass654.26
IUPAC Nameethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
SMILESCCOC(=O)CCC(C=CS(C)(=O)=O)NC(=O)CNC(=O)C(CCC(=O)OCC)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H42N4O11S/c1-5-42-25(35)14-12-22(16-17-45(4,40)41)32-24(34)18-30-28(38)23(13-15-26(36)43-6-2)33-27(37)20(3)31-29(39)44-19-21-10-8-7-9-11-21/h7-11,16-17,20,22-23H,5-6,12-15,18-19H2,1-4H3,(H,30,38)(H,31,39)(H,32,34)(H,33,37)
InChIKeyMUZQSYQGKMPRFT-UHFFFAOYSA-N
XLogP0.63
TPSA212.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 129271492
tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 134322954
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 11707332
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67333957
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate?
The IUPAC name of ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate (CID 91384110) is ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate.
What is the SMILES notation for ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate?
The canonical SMILES for ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate is CCOC(=O)CCC(C=CS(C)(=O)=O)NC(=O)CNC(=O)C(CCC(=O)OCC)NC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate?
The InChIKey is MUZQSYQGKMPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O11S/c1-5-42-25(35)14-12-22(16-17-45(4,40)41)32-24(34)18-30-28(38)23(13-15-26(36)43-6-2)33-27(37)20(3)31-29(39)44-19-21-10-8-7-9-11-21/h7-11,16-17,20,22-23H,5-6,12-15,18-19H2,1-4H3,(H,30,38)(H,31,39)(H,32,34)(H,33,37).
What are the key properties of ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate?
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate has a molecular weight of 654.74 g/mol, XLogP of 0.63, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate is sourced from PubChem (CID 91384110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).