(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C44H64N6O6 — CID 155537775

IUPAC(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H64N6O6/c1-28(2)41(49(4)5)44(55)48-36(24-31-17-11-8-12-18-31)43(54)47-35(23-30-15-9-7-10-16-30)42(53)46-29(3)21-22-39(51)50-37(38(56-6)26-40(50)52)25-32-27-45-34-20-14-13-19-33(32)34/h13-14,19-22,26-31,35-37,41,45H,7-12,15-18,23-25H2,1-6H3,(H,46,53)(H,47,54)(H,48,55)/b22-21+/t29-,35-,36-,37-,41-/m0/s1
InChIKeyIEUSTTSJUZYCDI-CRZLPGHHSA-N
MW773.03 g/mol
LogP5.54
Rot. Bonds17

About (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide

(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 155537775) has the molecular formula C44H64N6O6 and a molecular weight of 773.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID155537775
Molecular FormulaC44H64N6O6
Molecular Weight773.03 g/mol
Exact Mass772.49
IUPAC Name(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H64N6O6/c1-28(2)41(49(4)5)44(55)48-36(24-31-17-11-8-12-18-31)43(54)47-35(23-30-15-9-7-10-16-30)42(53)46-29(3)21-22-39(51)50-37(38(56-6)26-40(50)52)25-32-27-45-34-20-14-13-19-33(32)34/h13-14,19-22,26-31,35-37,41,45H,7-12,15-18,23-25H2,1-6H3,(H,46,53)(H,47,54)(H,48,55)/b22-21+/t29-,35-,36-,37-,41-/m0/s1
InChIKeyIEUSTTSJUZYCDI-CRZLPGHHSA-N
XLogP5.54
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.03
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 155537775) is (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)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-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is IEUSTTSJUZYCDI-CRZLPGHHSA-N. The full InChI is InChI=1S/C44H64N6O6/c1-28(2)41(49(4)5)44(55)48-36(24-31-17-11-8-12-18-31)43(54)47-35(23-30-15-9-7-10-16-30)42(53)46-29(3)21-22-39(51)50-37(38(56-6)26-40(50)52)25-32-27-45-34-20-14-13-19-33(32)34/h13-14,19-22,26-31,35-37,41,45H,7-12,15-18,23-25H2,1-6H3,(H,46,53)(H,47,54)(H,48,55)/b22-21+/t29-,35-,36-,37-,41-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
(2S)-N-[(2S)-3-cyclohexyl-1-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 773.03 g/mol, XLogP of 5.54, 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-[[(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]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 155537775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).