ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C32H49N5O8 — CID 5287569

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C)C(C)C
InChIInChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
InChIKeyJQGYBVLTABWBOF-VTQXMFKGSA-N
MW631.77 g/mol
LogP1.84
Rot. Bonds17

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 5287569) has the molecular formula C32H49N5O8 and a molecular weight of 631.77 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID5287569
Molecular FormulaC32H49N5O8
Molecular Weight631.77 g/mol
Exact Mass631.36
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C)C(C)C
InChIInChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
InChIKeyJQGYBVLTABWBOF-VTQXMFKGSA-N
XLogP1.84
TPSA184.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-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)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 5287569) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is JQGYBVLTABWBOF-VTQXMFKGSA-N. The full InChI is InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 631.77 g/mol, XLogP of 1.84, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 5287569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).