methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate

C34H41N7O5 — CID 176881900

About methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate

methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate (PubChem CID 176881900) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate
• PubChem CID: 176881900
• Molecular Formula: C34H41N7O5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.32
• IUPAC Name: methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate
• SMILES: COC(=O)c1cc(-c2cnn(CCN3CCOCC3)c2)ccc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H41N7O5/c1-34(2,3)46-33(43)39-30(18-24-20-36-28-8-6-5-7-26(24)28)31(19-35)38-29-10-9-23(17-27(29)32(42)44-4)25-21-37-41(22-25)12-11-40-13-15-45-16-14-40/h5-10,17,20-22,30-31,36,38H,11-16,18H2,1-4H3,(H,39,43)/t30-,31?/m0/s1
• InChIKey: UGDCQCMTGMJVDA-FSRLHOSWSA-N
• XLogP: 4.59
• TPSA: 146.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate?

The IUPAC name of methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate (CID 176881900) is methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate.

What is the SMILES notation for methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate?

The canonical SMILES for methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate is COC(=O)c1cc(-c2cnn(CCN3CCOCC3)c2)ccc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate?

The InChIKey is UGDCQCMTGMJVDA-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-34(2,3)46-33(43)39-30(18-24-20-36-28-8-6-5-7-26(24)28)31(19-35)38-29-10-9-23(17-27(29)32(42)44-4)25-21-37-41(22-25)12-11-40-13-15-45-16-14-40/h5-10,17,20-22,30-31,36,38H,11-16,18H2,1-4H3,(H,39,43)/t30-,31?/m0/s1.

What are the key properties of methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate?

methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate has a molecular weight of 627.75 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 176881900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).