2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C58H91N9O12 — CID 138691768

About 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 138691768) has the molecular formula C58H91N9O12 and a molecular weight of 1106.42 g/mol. Its IUPAC name is 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 138691768
• Molecular Formula: C58H91N9O12
• Molecular Weight: 1106.42 g/mol
• Exact Mass: 1105.68
• IUPAC Name: 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)C(C)(C)CCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C58H91N9O12/c1-14-38(6)50(64(11)54(74)48(36(2)3)59-53(73)49(37(4)5)63(10)29-21-25-44(68)61-62-55(75)57(8,9)28-32-66-45(69)26-27-46(66)70)43(77-12)34-47(71)65-30-20-24-42(65)51(78-13)39(7)52(72)60-58(56(76)67-31-18-19-33-79-67)35-41(58)40-22-16-15-17-23-40/h15-17,22-23,26-27,36-39,41-43,48-51H,14,18-21,24-25,28-35H2,1-13H3,(H,59,73)(H,60,72)(H,61,68)(H,62,75)/t38?,39?,41-,42+,43?,48?,49?,50?,51?,58+/m1/s1
• InChIKey: AVWQNIKDJWOXTG-WFNJFRGKSA-N
• XLogP: 3.87
• TPSA: 245.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.42
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 138691768) is 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)C(C)(C)CCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is AVWQNIKDJWOXTG-WFNJFRGKSA-N. The full InChI is InChI=1S/C58H91N9O12/c1-14-38(6)50(64(11)54(74)48(36(2)3)59-53(73)49(37(4)5)63(10)29-21-25-44(68)61-62-55(75)57(8,9)28-32-66-45(69)26-27-46(66)70)43(77-12)34-47(71)65-30-20-24-42(65)51(78-13)39(7)52(72)60-58(56(76)67-31-18-19-33-79-67)35-41(58)40-22-16-15-17-23-40/h15-17,22-23,26-27,36-39,41-43,48-51H,14,18-21,24-25,28-35H2,1-13H3,(H,59,73)(H,60,72)(H,61,68)(H,62,75)/t38?,39?,41-,42+,43?,48?,49?,50?,51?,58+/m1/s1.

What are the key properties of 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1106.42 g/mol, XLogP of 3.87, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 138691768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).