[3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C48H66N10O7 — CID 170078007

About [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170078007) has the molecular formula C48H66N10O7 and a molecular weight of 895.12 g/mol. Its IUPAC name is [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170078007
• Molecular Formula: C48H66N10O7
• Molecular Weight: 895.12 g/mol
• Exact Mass: 894.51
• IUPAC Name: [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cn(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4CC)nn2)C(=O)N2CCCCN2)C(C)C)C1
• InChI: InChI=1S/C48H66N10O7/c1-11-41(60)55-23-19-33(27-55)46(62)54(9)43(30(3)4)45(61)51-39(47(63)57-22-14-13-21-50-57)24-34-28-58(53-52-34)35-17-18-40-37(25-35)38(26-48(7,8)29-65-32(6)59)44(56(40)12-2)36-16-15-20-49-42(36)31(5)64-10/h11,15-18,20,25,28,30-31,33,39,43,50H,1,12-14,19,21-24,26-27,29H2,2-10H3,(H,51,61)/t31-,33-,39-,43-/m0/s1
• InChIKey: NMUXHSHGFZXOIT-QJGSAGQZSA-N
• XLogP: 4.81
• TPSA: 186.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.12
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170078007) is [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cn(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4CC)nn2)C(=O)N2CCCCN2)C(C)C)C1.

What is the InChIKey of [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is NMUXHSHGFZXOIT-QJGSAGQZSA-N. The full InChI is InChI=1S/C48H66N10O7/c1-11-41(60)55-23-19-33(27-55)46(62)54(9)43(30(3)4)45(61)51-39(47(63)57-22-14-13-21-50-57)24-34-28-58(53-52-34)35-17-18-40-37(25-35)38(26-48(7,8)29-65-32(6)59)44(56(40)12-2)36-16-15-20-49-42(36)31(5)64-10/h11,15-18,20,25,28,30-31,33,39,43,50H,1,12-14,19,21-24,26-27,29H2,2-10H3,(H,51,61)/t31-,33-,39-,43-/m0/s1.

What are the key properties of [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 895.12 g/mol, XLogP of 4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]triazol-1-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170078007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).