methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H61N7O7 — CID 91353826

About methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91353826) has the molecular formula C40H61N7O7 and a molecular weight of 751.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91353826
• Molecular Formula: C40H61N7O7
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.46
• IUPAC Name: methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CC1CC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H61N7O7/c1-38(2,3)32(43-36(51)54-9)34(49)44-46(23-27-18-19-27)25-30(48)29(22-26-14-11-10-12-15-26)42-35(50)33(39(4,5)6)47-21-20-45(37(47)52)24-28-16-13-17-31(41-28)40(7,8)53/h10-17,27,29-30,32-33,48,53H,18-25H2,1-9H3,(H,42,50)(H,43,51)(H,44,49)/t29-,30-,32+,33+/m0/s1
• InChIKey: MWNGCWVZEOWQAB-WIPDNJRWSA-N
• XLogP: 3.56
• TPSA: 176.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91353826) is methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CC1CC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MWNGCWVZEOWQAB-WIPDNJRWSA-N. The full InChI is InChI=1S/C40H61N7O7/c1-38(2,3)32(43-36(51)54-9)34(49)44-46(23-27-18-19-27)25-30(48)29(22-26-14-11-10-12-15-26)42-35(50)33(39(4,5)6)47-21-20-45(37(47)52)24-28-16-13-17-31(41-28)40(7,8)53/h10-17,27,29-30,32-33,48,53H,18-25H2,1-9H3,(H,42,50)(H,43,51)(H,44,49)/t29-,30-,32+,33+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 751.97 g/mol, XLogP of 3.56, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-(cyclopropylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91353826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).