ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate

C29H44N4O10S — CID 89275213

IUPACethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNOC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H44N4O10S/c1-5-40-26(34)12-11-23(16-22-13-14-30-42-18-22)31-27(35)24(15-20(2)3)32-28(36)25(19-43-44(4,38)39)33-29(37)41-17-21-9-7-6-8-10-21/h6-12,20,22-25,30H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/b12-11+/t22-,23+,24-,25-/m0/s1
InChIKeyGGDRXLCUZFZIOO-VISAAIKOSA-N
MW640.76 g/mol
LogP1.32
Rot. Bonds17

About ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate (PubChem CID 89275213) has the molecular formula C29H44N4O10S and a molecular weight of 640.76 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate
PubChem CID89275213
Molecular FormulaC29H44N4O10S
Molecular Weight640.76 g/mol
Exact Mass640.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNOC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H44N4O10S/c1-5-40-26(34)12-11-23(16-22-13-14-30-42-18-22)31-27(35)24(15-20(2)3)32-28(36)25(19-43-44(4,38)39)33-29(37)41-17-21-9-7-6-8-10-21/h6-12,20,22-25,30H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/b12-11+/t22-,23+,24-,25-/m0/s1
InChIKeyGGDRXLCUZFZIOO-VISAAIKOSA-N
XLogP1.32
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91542837
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11377866
ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
CID 143078314
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
ethyl (E,4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11489650
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate;methane
CID 159553085
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate
CID 10652266

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate (CID 89275213) is ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNOC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate?
The InChIKey is GGDRXLCUZFZIOO-VISAAIKOSA-N. The full InChI is InChI=1S/C29H44N4O10S/c1-5-40-26(34)12-11-23(16-22-13-14-30-42-18-22)31-27(35)24(15-20(2)3)32-28(36)25(19-43-44(4,38)39)33-29(37)41-17-21-9-7-6-8-10-21/h6-12,20,22-25,30H,5,13-19H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/b12-11+/t22-,23+,24-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate has a molecular weight of 640.76 g/mol, XLogP of 1.32, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate is sourced from PubChem (CID 89275213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).