(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide

C33H54N6O9 — CID 122650293

IUPAC(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)NCCOCCOCC(=O)NCCCNC(=O)C(=C)C
InChIInChI=1S/C33H54N6O9/c1-7-28(41)38-24(6)33(46)39-14-8-10-27(39)32(45)37-20-26(40)19-25(18-22(2)3)31(44)36-13-15-47-16-17-48-21-29(42)34-11-9-12-35-30(43)23(4)5/h7,22,24-25,27H,1,4,8-21H2,2-3,5-6H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,41)/t24-,25+,27-/m0/s1
InChIKeyLZLMGXDCDXVGRV-WEWMWRJBSA-N
MW678.83 g/mol
LogP-0.25
Rot. Bonds24

About (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 122650293) has the molecular formula C33H54N6O9 and a molecular weight of 678.83 g/mol. Its IUPAC name is (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID122650293
Molecular FormulaC33H54N6O9
Molecular Weight678.83 g/mol
Exact Mass678.40
IUPAC Name(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)NCCOCCOCC(=O)NCCCNC(=O)C(=C)C
InChIInChI=1S/C33H54N6O9/c1-7-28(41)38-24(6)33(46)39-14-8-10-27(39)32(45)37-20-26(40)19-25(18-22(2)3)31(44)36-13-15-47-16-17-48-21-29(42)34-11-9-12-35-30(43)23(4)5/h7,22,24-25,27H,1,4,8-21H2,2-3,5-6H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,41)/t24-,25+,27-/m0/s1
InChIKeyLZLMGXDCDXVGRV-WEWMWRJBSA-N
XLogP-0.25
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 5-0.25
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 (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide
CID 163793163
4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide
CID 123351572
N-[2-[2-[2-[2-[2-[2-[[(2S)-5-amino-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 58975897
1-acetyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrolidine-2-carboxamide
CID 71849160
[1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid
CID 53239222
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18759408
1-(cyclopropanecarbonyl)-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrolidine-2-carboxamide
CID 115700393
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148944
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106721
acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 163285846
(2S)-N-[2-[[(2S)-1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-4-methyl-2-propan-2-ylpentanoyl]pyrrolidine-2-carboxamide
CID 163748260
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 122650293) is (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide is C=CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)NCCOCCOCC(=O)NCCCNC(=O)C(=C)C.
What is the InChIKey of (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LZLMGXDCDXVGRV-WEWMWRJBSA-N. The full InChI is InChI=1S/C33H54N6O9/c1-7-28(41)38-24(6)33(46)39-14-8-10-27(39)32(45)37-20-26(40)19-25(18-22(2)3)31(44)36-13-15-47-16-17-48-21-29(42)34-11-9-12-35-30(43)23(4)5/h7,22,24-25,27H,1,4,8-21H2,2-3,5-6H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,41)/t24-,25+,27-/m0/s1.
What are the key properties of (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 678.83 g/mol, XLogP of -0.25, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-6-methyl-4-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-oxoheptyl]-1-[(2S)-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122650293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).