ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H45N3O7 — CID 154732779

IUPACethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC(C)C
InChIInChI=1S/C31H45N3O7/c1-6-40-27(36)13-12-25(17-23-14-15-32-29(23)37)33-30(38)24(16-20(2)3)18-26(35)28(21(4)5)34-31(39)41-19-22-10-8-7-9-11-22/h7-13,20-21,23-25,28H,6,14-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b13-12+/t23-,24+,25+,28-/m0/s1
InChIKeyJPIYOETYIJDLEJ-YTZBWCSPSA-N
MW571.72 g/mol
LogP3.69
Rot. Bonds16

About ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 154732779) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID154732779
Molecular FormulaC31H45N3O7
Molecular Weight571.72 g/mol
Exact Mass571.33
IUPAC Nameethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC(C)C
InChIInChI=1S/C31H45N3O7/c1-6-40-27(36)13-12-25(17-23-14-15-32-29(23)37)33-30(38)24(16-20(2)3)18-26(35)28(21(4)5)34-31(39)41-19-22-10-8-7-9-11-22/h7-13,20-21,23-25,28H,6,14-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b13-12+/t23-,24+,25+,28-/m0/s1
InChIKeyJPIYOETYIJDLEJ-YTZBWCSPSA-N
XLogP3.69
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 154732779) is ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is JPIYOETYIJDLEJ-YTZBWCSPSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-6-40-27(36)13-12-25(17-23-14-15-32-29(23)37)33-30(38)24(16-20(2)3)18-26(35)28(21(4)5)34-31(39)41-19-22-10-8-7-9-11-22/h7-13,20-21,23-25,28H,6,14-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b13-12+/t23-,24+,25+,28-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 571.72 g/mol, XLogP of 3.69, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 154732779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).