(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane

C91H154N12O13 — CID 159693824

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane (PubChem CID 159693824) has the molecular formula C91H154N12O13 and a molecular weight of 1624.30 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane
• PubChem CID: 159693824
• Molecular Formula: C91H154N12O13
• Molecular Weight: 1624.30 g/mol
• Exact Mass: 1623.18
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane
• SMILES: C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CNCCc1ccc(N)cc1)Cc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C48H79N7O6.C42H71N5O7.CH4/c1-13-33(6)45(54(10)48(59)43(31(2)3)52-47(58)44(32(4)5)53(8)9)41(60-11)29-42(57)55-26-16-18-39(55)46(61-12)34(7)40(56)28-36(27-38-17-14-15-24-51-38)30-50-25-23-35-19-21-37(49)22-20-35;1-14-29(7)39(46(11)42(52)37(26(2)3)44-41(51)38(27(4)5)45(9)10)34(53-12)24-36(50)47-23-15-16-32(47)40(54-13)30(8)33(48)21-22-35(49)43-25-31-19-17-28(6)18-20-31;/h14-15,17,19-22,24,31-34,36,39,41,43-46,50H,13,16,18,23,25-30,49H2,1-12H3,(H,52,58);17-20,26-27,29-30,32,34,37-40H,14-16,21-25H2,1-13H3,(H,43,49)(H,44,51);1H4/t33-,34-,36+,39-,41+,43-,44-,45-,46+;29-,30-,32-,34+,37-,38-,39-,40+;/m00./s1
• InChIKey: MWTBDJHOJCNPAZ-AJTZOPIDSA-N
• XLogP: 10.51
• TPSA: 297.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.30
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane (CID 159693824) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane is C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CNCCc1ccc(N)cc1)Cc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane?

The InChIKey is MWTBDJHOJCNPAZ-AJTZOPIDSA-N. The full InChI is InChI=1S/C48H79N7O6.C42H71N5O7.CH4/c1-13-33(6)45(54(10)48(59)43(31(2)3)52-47(58)44(32(4)5)53(8)9)41(60-11)29-42(57)55-26-16-18-39(55)46(61-12)34(7)40(56)28-36(27-38-17-14-15-24-51-38)30-50-25-23-35-19-21-37(49)22-20-35;1-14-29(7)39(46(11)42(52)37(26(2)3)44-41(51)38(27(4)5)45(9)10)34(53-12)24-36(50)47-23-15-16-32(47)40(54-13)30(8)33(48)21-22-35(49)43-25-31-19-17-28(6)18-20-31;/h14-15,17,19-22,24,31-34,36,39,41,43-46,50H,13,16,18,23,25-30,49H2,1-12H3,(H,52,58);17-20,26-27,29-30,32,34,37-40H,14-16,21-25H2,1-13H3,(H,43,49)(H,44,51);1H4/t33-,34-,36+,39-,41+,43-,44-,45-,46+;29-,30-,32-,34+,37-,38-,39-,40+;/m00./s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane has a molecular weight of 1624.30 g/mol, XLogP of 10.51, 48 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[[2-(4-aminophenyl)ethylamino]methyl]-1-methoxy-2-methyl-3-oxo-6-pyridin-2-ylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-[(4-methylphenyl)methyl]-4-oxohexanamide;methane is sourced from PubChem (CID 159693824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).