(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide

C95H117N13O12 — CID 160729293

About (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 160729293) has the molecular formula C95H117N13O12 and a molecular weight of 1633.06 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 160729293
• Molecular Formula: C95H117N13O12
• Molecular Weight: 1633.06 g/mol
• Exact Mass: 1631.89
• IUPAC Name: (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=C(Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)[C@@H]1CCCN1
• InChI: InChI=1S/C51H63N7O7.C37H41N5O.C7H13NO4/c1-30(2)43(55-49(62)64-5)47(60)57-24-10-14-41(57)45-52-29-40(54-45)33-18-16-32(17-19-33)36-20-21-37(39-28-51(27-38(36)39)22-7-8-23-51)34-12-9-13-35(26-34)53-46(59)42-15-11-25-58(42)48(61)44(31(3)4)56-50(63)65-6;43-36(33-9-5-19-39-33)41-27-7-3-6-26(20-27)29-15-14-28(30-21-37(22-31(29)30)16-1-2-17-37)24-10-12-25(13-11-24)34-23-40-35(42-34)32-8-4-18-38-32;1-4(2)5(6(9)10)8-7(11)12-3/h9,12-13,16-21,26,29-31,41-44H,7-8,10-11,14-15,22-25,27-28H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)(H,56,63);3,6-7,10-15,20,23,32-33,38-39H,1-2,4-5,8-9,16-19,21-22H2,(H,40,42)(H,41,43);4-5H,1-3H3,(H,8,11)(H,9,10)/t41-,42-,43-,44-;32-,33-;5-/m000/s1
• InChIKey: RUCSDJJMTOHNMP-BCMYTTGPSA-N
• XLogP: 16.06
• TPSA: 332.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.06
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 160729293) is (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=C(Nc1cccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is RUCSDJJMTOHNMP-BCMYTTGPSA-N. The full InChI is InChI=1S/C51H63N7O7.C37H41N5O.C7H13NO4/c1-30(2)43(55-49(62)64-5)47(60)57-24-10-14-41(57)45-52-29-40(54-45)33-18-16-32(17-19-33)36-20-21-37(39-28-51(27-38(36)39)22-7-8-23-51)34-12-9-13-35(26-34)53-46(59)42-15-11-25-58(42)48(61)44(31(3)4)56-50(63)65-6;43-36(33-9-5-19-39-33)41-27-7-3-6-26(20-27)29-15-14-28(30-21-37(22-31(29)30)16-1-2-17-37)24-10-12-25(13-11-24)34-23-40-35(42-34)32-8-4-18-38-32;1-4(2)5(6(9)10)8-7(11)12-3/h9,12-13,16-21,26,29-31,41-44H,7-8,10-11,14-15,22-25,27-28H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)(H,56,63);3,6-7,10-15,20,23,32-33,38-39H,1-2,4-5,8-9,16-19,21-22H2,(H,40,42)(H,41,43);4-5H,1-3H3,(H,8,11)(H,9,10)/t41-,42-,43-,44-;32-,33-;5-/m000/s1.

What are the key properties of (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1633.06 g/mol, XLogP of 16.06, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-N-[3-[7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160729293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).