ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C29H54N4O5 — CID 58650066

IUPACethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(CC)(CC)NC(=O)C(N)(CC)CC)C(C)(C)C
InChIInChI=1S/C29H54N4O5/c1-13-28(30,14-2)25(36)32-29(15-3,16-4)26(37)31-22(27(9,10)11)23(34)33(12)21(19(6)7)18-20(8)24(35)38-17-5/h18-19,21-22H,13-17,30H2,1-12H3,(H,31,37)(H,32,36)/b20-18+/t21-,22-/m1/s1
InChIKeyQSRQSPUFONXTAZ-WFNNCQSUSA-N
MW538.77 g/mol
LogP3.70
Rot. Bonds14

About ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650066) has the molecular formula C29H54N4O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650066
Molecular FormulaC29H54N4O5
Molecular Weight538.77 g/mol
Exact Mass538.41
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(CC)(CC)NC(=O)C(N)(CC)CC)C(C)(C)C
InChIInChI=1S/C29H54N4O5/c1-13-28(30,14-2)25(36)32-29(15-3,16-4)26(37)31-22(27(9,10)11)23(34)33(12)21(19(6)7)18-20(8)24(35)38-17-5/h18-19,21-22H,13-17,30H2,1-12H3,(H,31,37)(H,32,36)/b20-18+/t21-,22-/m1/s1
InChIKeyQSRQSPUFONXTAZ-WFNNCQSUSA-N
XLogP3.70
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.77
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650066) is ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(CC)(CC)NC(=O)C(N)(CC)CC)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is QSRQSPUFONXTAZ-WFNNCQSUSA-N. The full InChI is InChI=1S/C29H54N4O5/c1-13-28(30,14-2)25(36)32-29(15-3,16-4)26(37)31-22(27(9,10)11)23(34)33(12)21(19(6)7)18-20(8)24(35)38-17-5/h18-19,21-22H,13-17,30H2,1-12H3,(H,31,37)(H,32,36)/b20-18+/t21-,22-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 538.77 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).