(5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C41H67N5O6 — CID 58509868

About (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 58509868) has the molecular formula C41H67N5O6 and a molecular weight of 726.02 g/mol. Its IUPAC name is (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 58509868
• Molecular Formula: C41H67N5O6
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.51
• IUPAC Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C41H67N5O6/c1-12-14-27(31(48)35(51)42-25-15-16-25)43-34(50)29-22-41(39(10,11)40(41)18-13-19-40)23-46(29)36(52)26(37(4,5)6)21-30(47)32(38(7,8)9)44-33(49)28-17-20-45(28)24(2)3/h24-29,32H,12-23H2,1-11H3,(H,42,51)(H,43,50)(H,44,49)/t26-,27+,28+,29+,32-,41-/m1/s1
• InChIKey: KVNUVKQEQFFADP-QYCRHJGVSA-N
• XLogP: 4.55
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 58509868) is (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is KVNUVKQEQFFADP-QYCRHJGVSA-N. The full InChI is InChI=1S/C41H67N5O6/c1-12-14-27(31(48)35(51)42-25-15-16-25)43-34(50)29-22-41(39(10,11)40(41)18-13-19-40)23-46(29)36(52)26(37(4,5)6)21-30(47)32(38(7,8)9)44-33(49)28-17-20-45(28)24(2)3/h24-29,32H,12-23H2,1-11H3,(H,42,51)(H,43,50)(H,44,49)/t26-,27+,28+,29+,32-,41-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 726.02 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 58509868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).