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

C42H56N6O6 — CID 155536312

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H56N6O6/c1-26(2)22-34(46-42(53)39(27(3)4)47(6)7)41(52)45-33(20-19-29-14-10-9-11-15-29)40(51)44-28(5)18-21-37(49)48-35(36(54-8)24-38(48)50)23-30-25-43-32-17-13-12-16-31(30)32/h9-18,21,24-28,33-35,39,43H,19-20,22-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,53)/b21-18+/t28-,33-,34-,35-,39-/m0/s1
InChIKeyVOLVFWYZOODQEN-UECQYTEQSA-N
MW740.95 g/mol
LogP4.27
Rot. Bonds18

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 155536312) has the molecular formula C42H56N6O6 and a molecular weight of 740.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID155536312
Molecular FormulaC42H56N6O6
Molecular Weight740.95 g/mol
Exact Mass740.43
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H56N6O6/c1-26(2)22-34(46-42(53)39(27(3)4)47(6)7)41(52)45-33(20-19-29-14-10-9-11-15-29)40(51)44-28(5)18-21-37(49)48-35(36(54-8)24-38(48)50)23-30-25-43-32-17-13-12-16-31(30)32/h9-18,21,24-28,33-35,39,43H,19-20,22-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,53)/b21-18+/t28-,33-,34-,35-,39-/m0/s1
InChIKeyVOLVFWYZOODQEN-UECQYTEQSA-N
XLogP4.27
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.95
LogP ≤ 54.27
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-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-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-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide (CID 155536312) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)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-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is VOLVFWYZOODQEN-UECQYTEQSA-N. The full InChI is InChI=1S/C42H56N6O6/c1-26(2)22-34(46-42(53)39(27(3)4)47(6)7)41(52)45-33(20-19-29-14-10-9-11-15-29)40(51)44-28(5)18-21-37(49)48-35(36(54-8)24-38(48)50)23-30-25-43-32-17-13-12-16-31(30)32/h9-18,21,24-28,33-35,39,43H,19-20,22-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,53)/b21-18+/t28-,33-,34-,35-,39-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 740.95 g/mol, XLogP of 4.27, 18 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-[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155536312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).