ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C32H49N5O9S — CID 91542837

IUPACethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCNS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H49N5O9S/c1-5-45-28(38)15-14-25(20-24-16-18-33-29(24)39)35-31(41)27(19-22(2)3)36-30(40)26(13-9-10-17-34-47(4,43)44)37-32(42)46-21-23-11-7-6-8-12-23/h6-8,11-12,14-15,22,24-27,34H,5,9-10,13,16-21H2,1-4H3,(H,33,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26-,27-/m0/s1
InChIKeyBWNPJQVEBAWWAB-XUJYPJAKSA-N
MW679.84 g/mol
LogP1.66
Rot. Bonds20

About ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 91542837) has the molecular formula C32H49N5O9S and a molecular weight of 679.84 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID91542837
Molecular FormulaC32H49N5O9S
Molecular Weight679.84 g/mol
Exact Mass679.33
IUPAC Nameethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCNS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H49N5O9S/c1-5-45-28(38)15-14-25(20-24-16-18-33-29(24)39)35-31(41)27(19-22(2)3)36-30(40)26(13-9-10-17-34-47(4,43)44)37-32(42)46-21-23-11-7-6-8-12-23/h6-8,11-12,14-15,22,24-27,34H,5,9-10,13,16-21H2,1-4H3,(H,33,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26-,27-/m0/s1
InChIKeyBWNPJQVEBAWWAB-XUJYPJAKSA-N
XLogP1.66
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.84
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370
(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11377866
ethyl (E,4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11489650
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11479291
ethyl (E,4S)-4-[[(2S)-2-[[5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
CID 143078314
cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11215963
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91060707

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 91542837) is ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCNS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is BWNPJQVEBAWWAB-XUJYPJAKSA-N. The full InChI is InChI=1S/C32H49N5O9S/c1-5-45-28(38)15-14-25(20-24-16-18-33-29(24)39)35-31(41)27(19-22(2)3)36-30(40)26(13-9-10-17-34-47(4,43)44)37-32(42)46-21-23-11-7-6-8-12-23/h6-8,11-12,14-15,22,24-27,34H,5,9-10,13,16-21H2,1-4H3,(H,33,39)(H,35,41)(H,36,40)(H,37,42)/t24-,25+,26-,27-/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 679.84 g/mol, XLogP of 1.66, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 91542837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).