methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid

C105H168N10O23 — CID 165068128

About methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid

methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid (PubChem CID 165068128) has the molecular formula C105H168N10O23 and a molecular weight of 1938.55 g/mol. Its IUPAC name is methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid
• PubChem CID: 165068128
• Molecular Formula: C105H168N10O23
• Molecular Weight: 1938.55 g/mol
• Exact Mass: 1937.23
• IUPAC Name: methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid
• SMILES: C.CC(C)[C@@H](C(=O)O)N(C)Cc1ccc(OC(=O)OC(C)(C)C)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](N)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C52H81N5O11.C34H56N4O7.C18H27NO5.CH4/c1-16-34(6)45(41(64-13)30-42(58)57-28-20-23-40(57)46(65-14)35(7)47(59)53-39(50(62)66-15)29-36-21-18-17-19-22-36)56(12)49(61)43(32(2)3)54-48(60)44(33(4)5)55(11)31-37-24-26-38(27-25-37)67-51(63)68-52(8,9)10;1-10-22(4)30(37(6)33(41)29(35)21(2)3)27(43-7)20-28(39)38-18-14-17-26(38)31(44-8)23(5)32(40)36-25(34(42)45-9)19-24-15-12-11-13-16-24;1-12(2)15(16(20)21)19(6)11-13-7-9-14(10-8-13)23-17(22)24-18(3,4)5;/h17-19,21-22,24-27,32-35,39-41,43-46H,16,20,23,28-31H2,1-15H3,(H,53,59)(H,54,60);11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,40);7-10,12,15H,11H2,1-6H3,(H,20,21);1H4/t34-,35+,39-,40-,41+,43-,44-,45-,46+;22-,23+,25-,26-,27+,29-,30-,31+;15-;/m000./s1
• InChIKey: SHOWVHDPMJOPSG-TWXHHENGSA-N
• XLogP: 13.39
• TPSA: 398.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.55
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid?

The IUPAC name of methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid (CID 165068128) is methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid.

What is the SMILES notation for methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid?

The canonical SMILES for methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid is C.CC(C)[C@@H](C(=O)O)N(C)Cc1ccc(OC(=O)OC(C)(C)C)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](N)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(C)C.

What is the InChIKey of methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid?

The InChIKey is SHOWVHDPMJOPSG-TWXHHENGSA-N. The full InChI is InChI=1S/C52H81N5O11.C34H56N4O7.C18H27NO5.CH4/c1-16-34(6)45(41(64-13)30-42(58)57-28-20-23-40(57)46(65-14)35(7)47(59)53-39(50(62)66-15)29-36-21-18-17-19-22-36)56(12)49(61)43(32(2)3)54-48(60)44(33(4)5)55(11)31-37-24-26-38(27-25-37)67-51(63)68-52(8,9)10;1-10-22(4)30(37(6)33(41)29(35)21(2)3)27(43-7)20-28(39)38-18-14-17-26(38)31(44-8)23(5)32(40)36-25(34(42)45-9)19-24-15-12-11-13-16-24;1-12(2)15(16(20)21)19(6)11-13-7-9-14(10-8-13)23-17(22)24-18(3,4)5;/h17-19,21-22,24-27,32-35,39-41,43-46H,16,20,23,28-31H2,1-15H3,(H,53,59)(H,54,60);11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,40);7-10,12,15H,11H2,1-6H3,(H,20,21);1H4/t34-,35+,39-,40-,41+,43-,44-,45-,46+;22-,23+,25-,26-,27+,29-,30-,31+;15-;/m000./s1.

What are the key properties of methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid?

methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 1938.55 g/mol, XLogP of 13.39, 47 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 165068128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).