(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide

C36H52N6O6 — CID 176732302

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)C=C[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H52N6O6/c1-21(2)17-27(39-34(46)32(22(3)4)41(8)9)33(45)40-36(6,7)35(47)38-23(5)15-16-30(43)42-28(29(48-10)19-31(42)44)18-24-20-37-26-14-12-11-13-25(24)26/h11-16,19-23,27-28,32,37H,17-18H2,1-10H3,(H,38,47)(H,39,46)(H,40,45)/t23-,27-,28-,32-/m0/s1
InChIKeyPKQQHRNSGCIMJP-IHAGIBJBSA-N
MW664.85 g/mol
LogP3.05
Rot. Bonds15

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 176732302) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID176732302
Molecular FormulaC36H52N6O6
Molecular Weight664.85 g/mol
Exact Mass664.39
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)C=C[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H52N6O6/c1-21(2)17-27(39-34(46)32(22(3)4)41(8)9)33(45)40-36(6,7)35(47)38-23(5)15-16-30(43)42-28(29(48-10)19-31(42)44)18-24-20-37-26-14-12-11-13-25(24)26/h11-16,19-23,27-28,32,37H,17-18H2,1-10H3,(H,38,47)(H,39,46)(H,40,45)/t23-,27-,28-,32-/m0/s1
InChIKeyPKQQHRNSGCIMJP-IHAGIBJBSA-N
XLogP3.05
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide (CID 176732302) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide is COC1=CC(=O)N(C(=O)C=C[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is PKQQHRNSGCIMJP-IHAGIBJBSA-N. The full InChI is InChI=1S/C36H52N6O6/c1-21(2)17-27(39-34(46)32(22(3)4)41(8)9)33(45)40-36(6,7)35(47)38-23(5)15-16-30(43)42-28(29(48-10)19-31(42)44)18-24-20-37-26-14-12-11-13-25(24)26/h11-16,19-23,27-28,32,37H,17-18H2,1-10H3,(H,38,47)(H,39,46)(H,40,45)/t23-,27-,28-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 664.85 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 176732302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).