(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride

C101H179Cl2N15O16 — CID 161463989

About (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride

(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride (PubChem CID 161463989) has the molecular formula C101H179Cl2N15O16 and a molecular weight of 1930.54 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride
• PubChem CID: 161463989
• Molecular Formula: C101H179Cl2N15O16
• Molecular Weight: 1930.54 g/mol
• Exact Mass: 1928.30
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CN[C@H](C(=O)O)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C34H59N5O5.C33H57N5O5.C27H46N4O4.C7H15NO2.2ClH/c1-11-13-21(23(40)27(42)36-20-14-15-20)37-26(41)22-18-34(32(8,9)33(34)16-12-17-33)19-39(22)29(44)25(31(5,6)7)38-28(43)24(35-10)30(2,3)4;1-10-12-20(22(39)26(41)35-19-13-14-19)36-25(40)21-17-33(31(8,9)32(33)15-11-16-32)18-38(21)28(43)24(30(5,6)7)37-27(42)23(34)29(2,3)4;1-7-9-17(19(32)22(34)29-16-10-11-16)30-21(33)18-14-27(25(5,6)26(27)12-8-13-26)15-31(18)23(35)20(28)24(2,3)4;1-7(2,3)5(8-4)6(9)10;;/h20-25,35,40H,11-19H2,1-10H3,(H,36,42)(H,37,41)(H,38,43);19-24,39H,10-18,34H2,1-9H3,(H,35,41)(H,36,40)(H,37,42);16-20,32H,7-15,28H2,1-6H3,(H,29,34)(H,30,33);5,8H,1-4H3,(H,9,10);2*1H/t21-,22-,23?,24+,25+,34+;20-,21-,22?,23+,24+,33+;17-,18-,19?,20+,27+;5-;;/m0001../s1
• InChIKey: NNACZVVCWOTNCW-IBLYRHABSA-N
• XLogP: 9.12
• TPSA: 467.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.54
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride (CID 161463989) is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)NC1CC1.CN[C@H](C(=O)O)C(C)(C)C.Cl.Cl.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride?

The InChIKey is NNACZVVCWOTNCW-IBLYRHABSA-N. The full InChI is InChI=1S/C34H59N5O5.C33H57N5O5.C27H46N4O4.C7H15NO2.2ClH/c1-11-13-21(23(40)27(42)36-20-14-15-20)37-26(41)22-18-34(32(8,9)33(34)16-12-17-33)19-39(22)29(44)25(31(5,6)7)38-28(43)24(35-10)30(2,3)4;1-10-12-20(22(39)26(41)35-19-13-14-19)36-25(40)21-17-33(31(8,9)32(33)15-11-16-32)18-38(21)28(43)24(30(5,6)7)37-27(42)23(34)29(2,3)4;1-7-9-17(19(32)22(34)29-16-10-11-16)30-21(33)18-14-27(25(5,6)26(27)12-8-13-26)15-31(18)23(35)20(28)24(2,3)4;1-7(2,3)5(8-4)6(9)10;;/h20-25,35,40H,11-19H2,1-10H3,(H,36,42)(H,37,41)(H,38,43);19-24,39H,10-18,34H2,1-9H3,(H,35,41)(H,36,40)(H,37,42);16-20,32H,7-15,28H2,1-6H3,(H,29,34)(H,30,33);5,8H,1-4H3,(H,9,10);2*1H/t21-,22-,23?,24+,25+,34+;20-,21-,22?,23+,24+,33+;17-,18-,19?,20+,27+;5-;;/m0001../s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride?

(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride has a molecular weight of 1930.54 g/mol, XLogP of 9.12, 31 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride is sourced from PubChem (CID 161463989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).