methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C60H80N6O8 — CID 155715801

About methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155715801) has the molecular formula C60H80N6O8 and a molecular weight of 1013.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155715801
• Molecular Formula: C60H80N6O8
• Molecular Weight: 1013.33 g/mol
• Exact Mass: 1012.60
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C(=O)Nc1cccc(-c2c3c(c(-c4cccc(NC(=O)[C@@H]5CC6(CCCC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1)C(C)C
• InChI: InChI=1S/C60H80N6O8/c1-35(2)49(63-55(71)73-9)53(69)65-33-59(23-11-12-24-59)31-43(65)51(67)61-39-19-15-17-37(29-39)45-41-21-27-58(7,8)48(41)46(42-22-28-57(5,6)47(42)45)38-18-16-20-40(30-38)62-52(68)44-32-60(25-13-14-26-60)34-66(44)54(70)50(36(3)4)64-56(72)74-10/h15-20,29-30,35-36,43-44,49-50H,11-14,21-28,31-34H2,1-10H3,(H,61,67)(H,62,68)(H,63,71)(H,64,72)/t43-,44-,49-,50-/m0/s1
• InChIKey: LXBXNZPHUXLOOI-AHSOFXLDSA-N
• XLogP: 10.43
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.33
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155715801) is methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C(=O)Nc1cccc(-c2c3c(c(-c4cccc(NC(=O)[C@@H]5CC6(CCCC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LXBXNZPHUXLOOI-AHSOFXLDSA-N. The full InChI is InChI=1S/C60H80N6O8/c1-35(2)49(63-55(71)73-9)53(69)65-33-59(23-11-12-24-59)31-43(65)51(67)61-39-19-15-17-37(29-39)45-41-21-27-58(7,8)48(41)46(42-22-28-57(5,6)47(42)45)38-18-16-20-40(30-38)62-52(68)44-32-60(25-13-14-26-60)34-66(44)54(70)50(36(3)4)64-56(72)74-10/h15-20,29-30,35-36,43-44,49-50H,11-14,21-28,31-34H2,1-10H3,(H,61,67)(H,62,68)(H,63,71)(H,64,72)/t43-,44-,49-,50-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1013.33 g/mol, XLogP of 10.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155715801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).