(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride

C82H135ClN14O13 — CID 157059573

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride (PubChem CID 157059573) has the molecular formula C82H135ClN14O13 and a molecular weight of 1560.52 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride
• PubChem CID: 157059573
• Molecular Formula: C82H135ClN14O13
• Molecular Weight: 1560.52 g/mol
• Exact Mass: 1559.00
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)NC[C@@H](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)C(C)(C)C.CC(C)(NCOCc1ccccc1)C(=O)NC[C@@H](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)C(C)(C)C.Cl
• InChI: InChI=1S/C45H71N7O7.C37H63N7O6.ClH/c1-40(2,3)32(24-47-38(57)42(7,8)48-27-59-25-29-16-12-11-13-17-29)50-39(58)51-34(41(4,5)6)37(56)52-26-45(43(9,10)44(45)20-15-21-44)23-31(52)36(55)49-30(33(53)35(46)54)22-28-18-14-19-28;1-32(2,3)24(19-40-30(49)34(7,8)39)42-31(50)43-26(33(4,5)6)29(48)44-20-37(35(9,10)36(37)15-12-16-36)18-23(44)28(47)41-22(25(45)27(38)46)17-21-13-11-14-21;/h11-13,16-17,28,30-32,34,48H,14-15,18-27H2,1-10H3,(H2,46,54)(H,47,57)(H,49,55)(H2,50,51,58);21-24,26H,11-20,39H2,1-10H3,(H2,38,46)(H,40,49)(H,41,47)(H2,42,43,50);1H/t30?,31-,32+,34+,45+;22?,23-,24+,26+,37+;/m00./s1
• InChIKey: LSFVBSBFAGAWBR-PHVHYRIMSA-N
• XLogP: 7.22
• TPSA: 406.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.52
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride?

The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride (CID 157059573) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride.

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

The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride is CC(C)(N)C(=O)NC[C@@H](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)C(C)(C)C.CC(C)(NCOCc1ccccc1)C(=O)NC[C@@H](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)C(C)(C)C.Cl.

What is the InChIKey of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride?

The InChIKey is LSFVBSBFAGAWBR-PHVHYRIMSA-N. The full InChI is InChI=1S/C45H71N7O7.C37H63N7O6.ClH/c1-40(2,3)32(24-47-38(57)42(7,8)48-27-59-25-29-16-12-11-13-17-29)50-39(58)51-34(41(4,5)6)37(56)52-26-45(43(9,10)44(45)20-15-21-44)23-31(52)36(55)49-30(33(53)35(46)54)22-28-18-14-19-28;1-32(2,3)24(19-40-30(49)34(7,8)39)42-31(50)43-26(33(4,5)6)29(48)44-20-37(35(9,10)36(37)15-12-16-36)18-23(44)28(47)41-22(25(45)27(38)46)17-21-13-11-14-21;/h11-13,16-17,28,30-32,34,48H,14-15,18-27H2,1-10H3,(H2,46,54)(H,47,57)(H,49,55)(H2,50,51,58);21-24,26H,11-20,39H2,1-10H3,(H2,38,46)(H,40,49)(H,41,47)(H2,42,43,50);1H/t30?,31-,32+,34+,45+;22?,23-,24+,26+,37+;/m00./s1.

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

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride has a molecular weight of 1560.52 g/mol, XLogP of 7.22, 29 rotatable bonds, 12 hydrogen bond donors, and 15 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-[[(2S)-1-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethylbutan-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-[[(2S)-3,3-dimethyl-1-[[2-methyl-2-(phenylmethoxymethylamino)propanoyl]amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride is sourced from PubChem (CID 157059573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).