(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C23H41N3O4 — CID 58650114

IUPAC(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC[C@@H]1CCC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)N(C)C1
InChIInChI=1S/C23H41N3O4/c1-9-17-10-11-18(25(7)13-17)21(27)24-20(15(4)5)22(28)26(8)19(14(2)3)12-16(6)23(29)30/h12,14-15,17-20H,9-11,13H2,1-8H3,(H,24,27)(H,29,30)/b16-12+/t17-,18?,19-,20+/m1/s1
InChIKeyIGTZWRHRGOZKKN-CTLRCMQHSA-N
MW423.60 g/mol
LogP2.76
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650114) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650114
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC[C@@H]1CCC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)N(C)C1
InChIInChI=1S/C23H41N3O4/c1-9-17-10-11-18(25(7)13-17)21(27)24-20(15(4)5)22(28)26(8)19(14(2)3)12-16(6)23(29)30/h12,14-15,17-20H,9-11,13H2,1-8H3,(H,24,27)(H,29,30)/b16-12+/t17-,18?,19-,20+/m1/s1
InChIKeyIGTZWRHRGOZKKN-CTLRCMQHSA-N
XLogP2.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650114) is (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC[C@@H]1CCC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)N(C)C1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is IGTZWRHRGOZKKN-CTLRCMQHSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-9-17-10-11-18(25(7)13-17)21(27)24-20(15(4)5)22(28)26(8)19(14(2)3)12-16(6)23(29)30/h12,14-15,17-20H,9-11,13H2,1-8H3,(H,24,27)(H,29,30)/b16-12+/t17-,18?,19-,20+/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).