(2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C44H58N6O7 — CID 59541471

About (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 59541471) has the molecular formula C44H58N6O7 and a molecular weight of 782.98 g/mol. Its IUPAC name is (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 59541471
• Molecular Formula: C44H58N6O7
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.44
• IUPAC Name: (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2c(C(C)=O)cn(C)c12)CC(OCC)OCC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C44H58N6O7/c1-9-24-50(47-43(54)45-26-33-16-13-12-14-17-33)29-39(52)46-38(25-32-20-22-35(23-21-32)57-44(5,6)7)42(53)49(30-40(55-10-2)56-11-3)27-34-18-15-19-36-37(31(4)51)28-48(8)41(34)36/h9,12-23,28,38,40H,1,10-11,24-27,29-30H2,2-8H3,(H,46,52)(H2,45,47,54)/t38-/m0/s1
• InChIKey: HEWORQQHZZLEQO-LHEWISCISA-N
• XLogP: 5.92
• TPSA: 143.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 59541471) is (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2c(C(C)=O)cn(C)c12)CC(OCC)OCC)NC(=O)NCc1ccccc1.

What is the InChIKey of (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is HEWORQQHZZLEQO-LHEWISCISA-N. The full InChI is InChI=1S/C44H58N6O7/c1-9-24-50(47-43(54)45-26-33-16-13-12-14-17-33)29-39(52)46-38(25-32-20-22-35(23-21-32)57-44(5,6)7)42(53)49(30-40(55-10-2)56-11-3)27-34-18-15-19-36-37(31(4)51)28-48(8)41(34)36/h9,12-23,28,38,40H,1,10-11,24-27,29-30H2,2-8H3,(H,46,52)(H2,45,47,54)/t38-/m0/s1.

What are the key properties of (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 782.98 g/mol, XLogP of 5.92, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-acetyl-1-methylindol-7-yl)methyl]-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 59541471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).