(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C38H59N7O5 — CID 59630907

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59630907) has the molecular formula C38H59N7O5 and a molecular weight of 693.93 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59630907
• Molecular Formula: C38H59N7O5
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.46
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)(C)C(CNc1ccccn1)NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
• InChI: InChI=1S/C38H59N7O5/c1-34(2,3)26(21-41-27-15-9-10-18-40-27)43-33(50)44-29(35(4,5)6)32(49)45-22-38(36(7,8)37(38)16-12-17-37)20-25(45)31(48)42-24(28(46)30(39)47)19-23-13-11-14-23/h9-10,15,18,23-26,29H,11-14,16-17,19-22H2,1-8H3,(H2,39,47)(H,40,41)(H,42,48)(H2,43,44,50)/t24?,25-,26?,29+,38+/m0/s1
• InChIKey: QXTHEXAPHYPGSI-IBWXZYKYSA-N
• XLogP: 4.15
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59630907) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)C(CNc1ccccn1)NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C.

What is the InChIKey of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is QXTHEXAPHYPGSI-IBWXZYKYSA-N. The full InChI is InChI=1S/C38H59N7O5/c1-34(2,3)26(21-41-27-15-9-10-18-40-27)43-33(50)44-29(35(4,5)6)32(49)45-22-38(36(7,8)37(38)16-12-17-37)20-25(45)31(48)42-24(28(46)30(39)47)19-23-13-11-14-23/h9-10,15,18,23-26,29H,11-14,16-17,19-22H2,1-8H3,(H2,39,47)(H,40,41)(H,42,48)(H2,43,44,50)/t24?,25-,26?,29+,38+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 693.93 g/mol, XLogP of 4.15, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[3,3-dimethyl-1-(pyridin-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59630907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).