(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid

C104H151F3N12O14 — CID 159403568

IUPAC(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)N)C(C)C.CN.CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1.CO[C@H]([C@@H](C)C(=O)CCCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)OC(C)(C)C.NCCc1ccc2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H69N5O6.C26H36N2O4.C21H28N2O2.C11H12N2.C2HF3O2.CH5N/c1-11-29(6)42(46(8)43(53)33(27(2)3)24-38(51)41(28(4)5)47(9)44)39(54-10)25-40(52)48-23-15-19-36(48)34(26-49)30(7)37(50)20-14-17-32-22-21-31-16-12-13-18-35(31)45-32;1-18(24(31-5)22-13-9-17-28(22)25(30)32-26(2,3)4)23(29)14-8-11-20-16-15-19-10-6-7-12-21(19)27-20;1-15(21(25-2)19-10-6-14-22-19)20(24)11-5-8-17-13-12-16-7-3-4-9-18(16)23-17;12-8-7-10-6-5-9-3-1-2-4-11(9)13-10;3-2(4,5)1(6)7;1-2/h12-13,16,18,21-22,27-30,33-34,36,39,41-42,49H,11,14-15,17,19-20,23-26,44H2,1-10H3;6-7,10,12,15-16,18,22,24H,8-9,11,13-14,17H2,1-5H3;3-4,7,9,12-13,15,19,21-22H,5-6,8,10-11,14H2,1-2H3;1-6H,7-8,12H2;(H,6,7);2H2,1H3/t29-,30+,33-,34+,36-,39+,41-,42?;18-,22-,24+;15-,19-,21+;;;/m000.../s1
InChIKeySEOFXKCVOGQSFS-FQWMWALKSA-N
MW1850.42 g/mol
LogP16.35
Rot. Bonds40

About (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid

(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 159403568) has the molecular formula C104H151F3N12O14 and a molecular weight of 1850.42 g/mol. Its IUPAC name is (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID159403568
Molecular FormulaC104H151F3N12O14
Molecular Weight1850.42 g/mol
Exact Mass1849.14
IUPAC Name(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)N)C(C)C.CN.CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1.CO[C@H]([C@@H](C)C(=O)CCCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)OC(C)(C)C.NCCc1ccc2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H69N5O6.C26H36N2O4.C21H28N2O2.C11H12N2.C2HF3O2.CH5N/c1-11-29(6)42(46(8)43(53)33(27(2)3)24-38(51)41(28(4)5)47(9)44)39(54-10)25-40(52)48-23-15-19-36(48)34(26-49)30(7)37(50)20-14-17-32-22-21-31-16-12-13-18-35(31)45-32;1-18(24(31-5)22-13-9-17-28(22)25(30)32-26(2,3)4)23(29)14-8-11-20-16-15-19-10-6-7-12-21(19)27-20;1-15(21(25-2)19-10-6-14-22-19)20(24)11-5-8-17-13-12-16-7-3-4-9-18(16)23-17;12-8-7-10-6-5-9-3-1-2-4-11(9)13-10;3-2(4,5)1(6)7;1-2/h12-13,16,18,21-22,27-30,33-34,36,39,41-42,49H,11,14-15,17,19-20,23-26,44H2,1-10H3;6-7,10,12,15-16,18,22,24H,8-9,11,13-14,17H2,1-5H3;3-4,7,9,12-13,15,19,21-22H,5-6,8,10-11,14H2,1-2H3;1-6H,7-8,12H2;(H,6,7);2H2,1H3/t29-,30+,33-,34+,36-,39+,41-,42?;18-,22-,24+;15-,19-,21+;;;/m000.../s1
InChIKeySEOFXKCVOGQSFS-FQWMWALKSA-N
XLogP16.35
TPSA368.55 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001850.42
LogP ≤ 516.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid (CID 159403568) is (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)N)C(C)C.CN.CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)CCCc1ccc2ccccc2n1.CO[C@H]([C@@H](C)C(=O)CCCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)OC(C)(C)C.NCCc1ccc2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SEOFXKCVOGQSFS-FQWMWALKSA-N. The full InChI is InChI=1S/C43H69N5O6.C26H36N2O4.C21H28N2O2.C11H12N2.C2HF3O2.CH5N/c1-11-29(6)42(46(8)43(53)33(27(2)3)24-38(51)41(28(4)5)47(9)44)39(54-10)25-40(52)48-23-15-19-36(48)34(26-49)30(7)37(50)20-14-17-32-22-21-31-16-12-13-18-35(31)45-32;1-18(24(31-5)22-13-9-17-28(22)25(30)32-26(2,3)4)23(29)14-8-11-20-16-15-19-10-6-7-12-21(19)27-20;1-15(21(25-2)19-10-6-14-22-19)20(24)11-5-8-17-13-12-16-7-3-4-9-18(16)23-17;12-8-7-10-6-5-9-3-1-2-4-11(9)13-10;3-2(4,5)1(6)7;1-2/h12-13,16,18,21-22,27-30,33-34,36,39,41-42,49H,11,14-15,17,19-20,23-26,44H2,1-10H3;6-7,10,12,15-16,18,22,24H,8-9,11,13-14,17H2,1-5H3;3-4,7,9,12-13,15,19,21-22H,5-6,8,10-11,14H2,1-2H3;1-6H,7-8,12H2;(H,6,7);2H2,1H3/t29-,30+,33-,34+,36-,39+,41-,42?;18-,22-,24+;15-,19-,21+;;;/m000.../s1.
What are the key properties of (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid?
(2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 1850.42 g/mol, XLogP of 16.35, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[amino(methyl)amino]-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-quinolin-2-ylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-2-ylhexyl]pyrrolidine-1-carboxylate;methanamine;(1R,2R)-1-methoxy-2-methyl-1-[(2S)-pyrrolidin-2-yl]-6-quinolin-2-ylhexan-3-one;2-quinolin-2-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159403568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).