(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C24H35N3O6 — CID 90677189

IUPAC(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C24H35N3O6/c1-14(2)19(12-15(3)23(31)32)27(8)22(30)20(24(5,6)7)26-21(29)18(25-16(4)28)13-17-10-9-11-33-17/h9-14,19-20H,1-8H3,(H,25,28)(H,26,29)(H,31,32)/b15-12+,18-13-/t19-,20-/m1/s1
InChIKeySUPBWMIQNUQJCG-ADCRLEBHSA-N
MW461.56 g/mol
LogP2.80
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90677189) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID90677189
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C24H35N3O6/c1-14(2)19(12-15(3)23(31)32)27(8)22(30)20(24(5,6)7)26-21(29)18(25-16(4)28)13-17-10-9-11-33-17/h9-14,19-20H,1-8H3,(H,25,28)(H,26,29)(H,31,32)/b15-12+,18-13-/t19-,20-/m1/s1
InChIKeySUPBWMIQNUQJCG-ADCRLEBHSA-N
XLogP2.80
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90677189) is (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is SUPBWMIQNUQJCG-ADCRLEBHSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-14(2)19(12-15(3)23(31)32)27(8)22(30)20(24(5,6)7)26-21(29)18(25-16(4)28)13-17-10-9-11-33-17/h9-14,19-20H,1-8H3,(H,25,28)(H,26,29)(H,31,32)/b15-12+,18-13-/t19-,20-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 461.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90677189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).