ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate

C31H48N6O8 — CID 143078314

IUPACethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H48N6O8/c1-4-44-26(38)13-12-23(18-22-14-16-33-27(22)39)35-29(41)25(17-20(2)3)36-28(40)24(11-8-15-34-30(32)42)37-31(43)45-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,20,22-25,27,33,39H,4,8,11,14-19H2,1-3H3,(H,35,41)(H,36,40)(H,37,43)(H3,32,34,42)/b13-12+/t22-,23+,24?,25-,27?/m0/s1
InChIKeyDFJLYEFIESDQKG-OXMZTTKESA-N
MW632.76 g/mol
LogP1.18
Rot. Bonds18

About ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate (PubChem CID 143078314) has the molecular formula C31H48N6O8 and a molecular weight of 632.76 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
PubChem CID143078314
Molecular FormulaC31H48N6O8
Molecular Weight632.76 g/mol
Exact Mass632.35
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H48N6O8/c1-4-44-26(38)13-12-23(18-22-14-16-33-27(22)39)35-29(41)25(17-20(2)3)36-28(40)24(11-8-15-34-30(32)42)37-31(43)45-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,20,22-25,27,33,39H,4,8,11,14-19H2,1-3H3,(H,35,41)(H,36,40)(H,37,43)(H3,32,34,42)/b13-12+/t22-,23+,24?,25-,27?/m0/s1
InChIKeyDFJLYEFIESDQKG-OXMZTTKESA-N
XLogP1.18
TPSA210.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 51.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate with MolForge

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Related Compounds

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 (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
(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
(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-methyl-2-[[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[(5S)-oxazinan-5-yl]pent-2-enoate
CID 89275213
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-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
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
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)-7-amino-4-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478313
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of 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) is ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?
The InChIKey is DFJLYEFIESDQKG-OXMZTTKESA-N. The full InChI is InChI=1S/C31H48N6O8/c1-4-44-26(38)13-12-23(18-22-14-16-33-27(22)39)35-29(41)25(17-20(2)3)36-28(40)24(11-8-15-34-30(32)42)37-31(43)45-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,20,22-25,27,33,39H,4,8,11,14-19H2,1-3H3,(H,35,41)(H,36,40)(H,37,43)(H3,32,34,42)/b13-12+/t22-,23+,24?,25-,27?/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate has a molecular weight of 632.76 g/mol, XLogP of 1.18, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 143078314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).