(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one

C107H156N12O15 — CID 157067986

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one (PubChem CID 157067986) has the molecular formula C107H156N12O15 and a molecular weight of 1850.49 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one
• PubChem CID: 157067986
• Molecular Formula: C107H156N12O15
• Molecular Weight: 1850.49 g/mol
• Exact Mass: 1849.18
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one
• SMILES: CC(C)CC(NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC1(CNC(=O)C1)C2.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)CC1(CNC(=O)C1)C2.O=C1CC2(CN1)CC1(CCNCC1)C2
• InChI: InChI=1S/C53H77N5O9.C43H61N5O5.C11H18N2O/c1-36(2)27-41(56-46(62)40(28-37-17-11-9-12-18-37)31-44(60)42(29-38-19-13-10-14-20-38)57-49(65)67-51(6,7)8)43(59)30-39(21-15-16-24-54-48(64)66-50(3,4)5)47(63)58-25-22-52(23-26-58)33-53(34-52)32-45(61)55-35-53;1-30(2)21-36(47-40(52)34(22-31-11-5-3-6-12-31)25-37(49)35(45)23-32-13-7-4-8-14-32)38(50)24-33(15-9-10-18-44)41(53)48-19-16-42(17-20-48)27-43(28-42)26-39(51)46-29-43;14-9-5-11(8-13-9)6-10(7-11)1-3-12-4-2-10/h9-14,17-20,36,39-42H,15-16,21-35H2,1-8H3,(H,54,64)(H,55,61)(H,56,62)(H,57,65);3-8,11-14,30,33-36H,9-10,15-29,44-45H2,1-2H3,(H,46,51)(H,47,52);12H,1-8H2,(H,13,14)/t39-,40-,41?,42+;33-,34-,35+,36+;/m00./s1
• InChIKey: ACCGWEQMGHUEPY-VBPGPPMASA-N
• XLogP: 12.83
• TPSA: 395.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.49
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one (CID 157067986) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one is CC(C)CC(NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC1(CNC(=O)C1)C2.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)CC1(CNC(=O)C1)C2.O=C1CC2(CN1)CC1(CCNCC1)C2.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one?

The InChIKey is ACCGWEQMGHUEPY-VBPGPPMASA-N. The full InChI is InChI=1S/C53H77N5O9.C43H61N5O5.C11H18N2O/c1-36(2)27-41(56-46(62)40(28-37-17-11-9-12-18-37)31-44(60)42(29-38-19-13-10-14-20-38)57-49(65)67-51(6,7)8)43(59)30-39(21-15-16-24-54-48(64)66-50(3,4)5)47(63)58-25-22-52(23-26-58)33-53(34-52)32-45(61)55-35-53;1-30(2)21-36(47-40(52)34(22-31-11-5-3-6-12-31)25-37(49)35(45)23-32-13-7-4-8-14-32)38(50)24-33(15-9-10-18-44)41(53)48-19-16-42(17-20-48)27-43(28-42)26-39(51)46-29-43;14-9-5-11(8-13-9)6-10(7-11)1-3-12-4-2-10/h9-14,17-20,36,39-42H,15-16,21-35H2,1-8H3,(H,54,64)(H,55,61)(H,56,62)(H,57,65);3-8,11-14,30,33-36H,9-10,15-29,44-45H2,1-2H3,(H,46,51)(H,47,52);12H,1-8H2,(H,13,14)/t39-,40-,41?,42+;33-,34-,35+,36+;/m00./s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one?

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one has a molecular weight of 1850.49 g/mol, XLogP of 12.83, 40 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one is sourced from PubChem (CID 157067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).