(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide

C41H60N6O6 — CID 155512607

IUPAC(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C41H60N6O6/c1-25(2)20-32(45-41(52)38(26(3)4)46(6)7)40(51)44-33(21-28-14-10-9-11-15-28)39(50)43-27(5)18-19-36(48)47-34(35(53-8)23-37(47)49)22-29-24-42-31-17-13-12-16-30(29)31/h12-13,16-19,23-28,32-34,38,42H,9-11,14-15,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,52)/b19-18+/t27-,32-,33-,34-,38-/m0/s1
InChIKeyLNGNOOFNSJGQRC-KUOFOABLSA-N
MW732.97 g/mol
LogP4.61
Rot. Bonds17

About (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide (PubChem CID 155512607) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide
PubChem CID155512607
Molecular FormulaC41H60N6O6
Molecular Weight732.97 g/mol
Exact Mass732.46
IUPAC Name(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C41H60N6O6/c1-25(2)20-32(45-41(52)38(26(3)4)46(6)7)40(51)44-33(21-28-14-10-9-11-15-28)39(50)43-27(5)18-19-36(48)47-34(35(53-8)23-37(47)49)22-29-24-42-31-17-13-12-16-30(29)31/h12-13,16-19,23-28,32-34,38,42H,9-11,14-15,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,52)/b19-18+/t27-,32-,33-,34-,38-/m0/s1
InChIKeyLNGNOOFNSJGQRC-KUOFOABLSA-N
XLogP4.61
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.97
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide (CID 155512607) is (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)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)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is LNGNOOFNSJGQRC-KUOFOABLSA-N. The full InChI is InChI=1S/C41H60N6O6/c1-25(2)20-32(45-41(52)38(26(3)4)46(6)7)40(51)44-33(21-28-14-10-9-11-15-28)39(50)43-27(5)18-19-36(48)47-34(35(53-8)23-37(47)49)22-29-24-42-31-17-13-12-16-30(29)31/h12-13,16-19,23-28,32-34,38,42H,9-11,14-15,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,52)/b19-18+/t27-,32-,33-,34-,38-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 732.97 g/mol, XLogP of 4.61, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 155512607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).