bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

C110H159Cl3N10O25 — CID 163743600

IUPACbis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1.COc1ccc(Cl)c2[nH]c(C(=O)O)cc12.Cl
InChIInChI=1S/C30H38ClN3O6.2C25H40N2O6.C20H32N2O4.C10H8ClNO3.ClH/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35;2*1-24(2,3)33-23(31)27-16-25(12-8-5-9-13-25)15-19(27)21(29)26-18(22(30)32-4)14-17-10-6-7-11-20(17)28;1-26-19(25)15(11-14-7-3-4-8-17(14)23)22-18(24)16-12-20(13-21-16)9-5-2-6-10-20;1-15-8-3-2-6(11)9-5(8)4-7(12-9)10(13)14;/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36);2*17-19H,5-16H2,1-4H3,(H,26,29);14-16,21H,2-13H2,1H3,(H,22,24);2-4,12H,1H3,(H,13,14);1H/t18-,22-,23?;2*17-,18-,19?;14-,15-,16?;;/m0000../s1
InChIKeyBHIPJZLRVXKWMP-BVOIONIOSA-N
MW2127.89 g/mol
LogP17.36
Rot. Bonds24

About bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (PubChem CID 163743600) has the molecular formula C110H159Cl3N10O25 and a molecular weight of 2127.89 g/mol. Its IUPAC name is bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

Molecular Properties

Compound Namebis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
PubChem CID163743600
Molecular FormulaC110H159Cl3N10O25
Molecular Weight2127.89 g/mol
Exact Mass2125.05
IUPAC Namebis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1.COc1ccc(Cl)c2[nH]c(C(=O)O)cc12.Cl
InChIInChI=1S/C30H38ClN3O6.2C25H40N2O6.C20H32N2O4.C10H8ClNO3.ClH/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35;2*1-24(2,3)33-23(31)27-16-25(12-8-5-9-13-25)15-19(27)21(29)26-18(22(30)32-4)14-17-10-6-7-11-20(17)28;1-26-19(25)15(11-14-7-3-4-8-17(14)23)22-18(24)16-12-20(13-21-16)9-5-2-6-10-20;1-15-8-3-2-6(11)9-5(8)4-7(12-9)10(13)14;/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36);2*17-19H,5-16H2,1-4H3,(H,26,29);14-16,21H,2-13H2,1H3,(H,22,24);2-4,12H,1H3,(H,13,14);1H/t18-,22-,23?;2*17-,18-,19?;14-,15-,16?;;/m0000../s1
InChIKeyBHIPJZLRVXKWMP-BVOIONIOSA-N
XLogP17.36
TPSA468.64 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.89
LogP ≤ 517.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 163743601
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163659715
2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 175871132
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 159426689
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 159806233
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 160644653
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carboxamide;N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carboxamide;methyl (2S)-2-[[2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163814950
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 163748742
tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride
CID 163976554
methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163810900
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 162479216

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The IUPAC name of bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (CID 163743600) is bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.
What is the SMILES notation for bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The canonical SMILES for bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2c(OC)ccc(Cl)c2[nH]1.COc1ccc(Cl)c2[nH]c(C(=O)O)cc12.Cl.
What is the InChIKey of bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The InChIKey is BHIPJZLRVXKWMP-BVOIONIOSA-N. The full InChI is InChI=1S/C30H38ClN3O6.2C25H40N2O6.C20H32N2O4.C10H8ClNO3.ClH/c1-39-25-11-10-20(31)26-19(25)15-21(32-26)28(37)34-17-30(12-6-3-7-13-30)16-23(34)27(36)33-22(29(38)40-2)14-18-8-4-5-9-24(18)35;2*1-24(2,3)33-23(31)27-16-25(12-8-5-9-13-25)15-19(27)21(29)26-18(22(30)32-4)14-17-10-6-7-11-20(17)28;1-26-19(25)15(11-14-7-3-4-8-17(14)23)22-18(24)16-12-20(13-21-16)9-5-2-6-10-20;1-15-8-3-2-6(11)9-5(8)4-7(12-9)10(13)14;/h10-11,15,18,22-23,32H,3-9,12-14,16-17H2,1-2H3,(H,33,36);2*17-19H,5-16H2,1-4H3,(H,26,29);14-16,21H,2-13H2,1H3,(H,22,24);2-4,12H,1H3,(H,13,14);1H/t18-,22-,23?;2*17-,18-,19?;14-,15-,16?;;/m0000../s1.
What are the key properties of bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride has a molecular weight of 2127.89 g/mol, XLogP of 17.36, 24 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 163743600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).