(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid

C24H34N4O4Si — CID 70277015

IUPAC(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid
SMILESCCC(C(=O)O)[C@@H](C#C[Si](C)(C)C)NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C24H34N4O4Si/c1-5-20(24(31)32)21(12-14-33(2,3)4)27-22(29)15-18-7-6-13-28(23(18)30)19-10-8-17(9-11-19)16-26-25/h8-11,16,18,20-21H,5-7,13,15,25H2,1-4H3,(H,27,29)(H,31,32)/t18?,20?,21-/m1/s1
InChIKeyDQNMXYIOLHEPDH-DQVLVPHSSA-N
MW470.65 g/mol
LogP2.59
Rot. Bonds8

About (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid

(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid (PubChem CID 70277015) has the molecular formula C24H34N4O4Si and a molecular weight of 470.65 g/mol. Its IUPAC name is (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid.

Molecular Properties

Compound Name(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid
PubChem CID70277015
Molecular FormulaC24H34N4O4Si
Molecular Weight470.65 g/mol
Exact Mass470.23
IUPAC Name(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid
SMILESCCC(C(=O)O)[C@@H](C#C[Si](C)(C)C)NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C24H34N4O4Si/c1-5-20(24(31)32)21(12-14-33(2,3)4)27-22(29)15-18-7-6-13-28(23(18)30)19-10-8-17(9-11-19)16-26-25/h8-11,16,18,20-21H,5-7,13,15,25H2,1-4H3,(H,27,29)(H,31,32)/t18?,20?,21-/m1/s1
InChIKeyDQNMXYIOLHEPDH-DQVLVPHSSA-N
XLogP2.59
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid?
The IUPAC name of (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid (CID 70277015) is (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid.
What is the SMILES notation for (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid?
The canonical SMILES for (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid is CCC(C(=O)O)[C@@H](C#C[Si](C)(C)C)NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O.
What is the InChIKey of (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid?
The InChIKey is DQNMXYIOLHEPDH-DQVLVPHSSA-N. The full InChI is InChI=1S/C24H34N4O4Si/c1-5-20(24(31)32)21(12-14-33(2,3)4)27-22(29)15-18-7-6-13-28(23(18)30)19-10-8-17(9-11-19)16-26-25/h8-11,16,18,20-21H,5-7,13,15,25H2,1-4H3,(H,27,29)(H,31,32)/t18?,20?,21-/m1/s1.
What are the key properties of (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid?
(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid has a molecular weight of 470.65 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid is sourced from PubChem (CID 70277015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).