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

C35H46N4O7 — CID 6478226

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H46N4O7/c1-4-45-31(40)18-17-28(22-27-16-11-19-36-32(27)41)37-33(42)30(21-25-12-7-5-8-13-25)38-34(43)29(20-24(2)3)39-35(44)46-23-26-14-9-6-10-15-26/h5-10,12-15,17-18,24,27-30H,4,11,16,19-23H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b18-17+/t27-,28+,29-,30-/m0/s1
InChIKeyNLYFLAHUZKJMBO-JXWMPUJASA-N
MW634.77 g/mol
LogP3.58
Rot. Bonds16

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

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (PubChem CID 6478226) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
PubChem CID6478226
Molecular FormulaC35H46N4O7
Molecular Weight634.77 g/mol
Exact Mass634.34
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H46N4O7/c1-4-45-31(40)18-17-28(22-27-16-11-19-36-32(27)41)37-33(42)30(21-25-12-7-5-8-13-25)38-34(43)29(20-24(2)3)39-35(44)46-23-26-14-9-6-10-15-26/h5-10,12-15,17-18,24,27-30H,4,11,16,19-23H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b18-17+/t27-,28+,29-,30-/m0/s1
InChIKeyNLYFLAHUZKJMBO-JXWMPUJASA-N
XLogP3.58
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (CID 6478226) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The InChIKey is NLYFLAHUZKJMBO-JXWMPUJASA-N. The full InChI is InChI=1S/C35H46N4O7/c1-4-45-31(40)18-17-28(22-27-16-11-19-36-32(27)41)37-33(42)30(21-25-12-7-5-8-13-25)38-34(43)29(20-24(2)3)39-35(44)46-23-26-14-9-6-10-15-26/h5-10,12-15,17-18,24,27-30H,4,11,16,19-23H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b18-17+/t27-,28+,29-,30-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate has a molecular weight of 634.77 g/mol, XLogP of 3.58, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6478226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).