methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C25H39N5O4 — CID 22863943

IUPACmethyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCCCCN=C(N)N)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H39N5O4/c1-34-23(32)17-20-16-21(18-29-22(31)13-7-2-3-8-14-28-25(26)27)30(24(20)33)15-9-12-19-10-5-4-6-11-19/h4-6,10-11,20-21H,2-3,7-9,12-18H2,1H3,(H,29,31)(H4,26,27,28)/t20-,21-/m0/s1
InChIKeySTRRIGSAGYMHAA-SFTDATJTSA-N
MW473.62 g/mol
LogP1.74
Rot. Bonds15

About methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22863943) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID22863943
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Namemethyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCCCCN=C(N)N)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H39N5O4/c1-34-23(32)17-20-16-21(18-29-22(31)13-7-2-3-8-14-28-25(26)27)30(24(20)33)15-9-12-19-10-5-4-6-11-19/h4-6,10-11,20-21H,2-3,7-9,12-18H2,1H3,(H,29,31)(H4,26,27,28)/t20-,21-/m0/s1
InChIKeySTRRIGSAGYMHAA-SFTDATJTSA-N
XLogP1.74
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-((2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)butanoic acid
CID 11628719
N-methylphenylalanyl-prolyl-arginine
CID 133064
cyclo[Ala-Leu-Arg-Gly-Asp-Leu-D-N(Me)Phe-Pro]
CID 155546051
cyclo[Ala-Leu-Arg-Gly-Asp-Leu-D-Pro-N(Me)Phe]
CID 155549200
methyl (2S)-2-benzyl-4-[[N'-[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamimidoyl]amino]-4-oxobutanoate
CID 118576351
Fllrdpqdk-NH2
CID 10260648
(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
CID 10508418
(2R,5S)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
CID 10532077
(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
CID 10580227
(2S,5S)-5-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
CID 10580236
(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-4-oxohexanoic acid
CID 10651505
(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
CID 10746228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22863943) is methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCCCCN=C(N)N)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is STRRIGSAGYMHAA-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-34-23(32)17-20-16-21(18-29-22(31)13-7-2-3-8-14-28-25(26)27)30(24(20)33)15-9-12-19-10-5-4-6-11-19/h4-6,10-11,20-21H,2-3,7-9,12-18H2,1H3,(H,29,31)(H4,26,27,28)/t20-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 473.62 g/mol, XLogP of 1.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[7-(diaminomethylideneamino)heptanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).