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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid

C105H167N11O21 — CID 159299629

About 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid

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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid (PubChem CID 159299629) has the molecular formula C105H167N11O21 and a molecular weight of 1919.55 g/mol. Its IUPAC name is 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid
• PubChem CID: 159299629
• Molecular Formula: C105H167N11O21
• Molecular Weight: 1919.55 g/mol
• Exact Mass: 1918.23
• IUPAC Name: 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N(C)Cc1ccnc(CC(=O)OC(C)(C)C)c1.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](CC(=O)[C@H](C(C)C)N(C)Cc1ccnc(CC(=O)OC(C)(C)C)c1)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](N)C(C)C
• InChI: InChI=1S/C53H83N5O10.C34H56N4O7.C18H28N2O4/c1-16-35(6)48(44(65-13)31-45(60)58-26-20-23-42(58)49(66-14)36(7)50(62)55-41(52(64)67-15)28-37-21-18-17-19-22-37)57(12)51(63)40(33(2)3)30-43(59)47(34(4)5)56(11)32-38-24-25-54-39(27-38)29-46(61)68-53(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)16(17(22)23)20(6)11-13-7-8-19-14(9-13)10-15(21)24-18(3,4)5/h17-19,21-22,24-25,27,33-36,40-42,44,47-49H,16,20,23,26,28-32H2,1-15H3,(H,55,62);11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,40);7-9,12,16H,10-11H2,1-6H3,(H,22,23)/t35-,36+,40-,41-,42-,44+,47-,48-,49+;22-,23+,25-,26-,27+,29-,30-,31+;16-/m000/s1
• InChIKey: LBDWUYDWECPMDX-NUYXTOCPSA-N
• XLogP: 11.77
• TPSA: 394.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.55
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid?

The IUPAC name of 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid (CID 159299629) is 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid.

What is the SMILES notation for 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid?

The canonical SMILES for 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)Cc1ccnc(CC(=O)OC(C)(C)C)c1.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](CC(=O)[C@H](C(C)C)N(C)Cc1ccnc(CC(=O)OC(C)(C)C)c1)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](N)C(C)C.

What is the InChIKey of 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid?

The InChIKey is LBDWUYDWECPMDX-NUYXTOCPSA-N. The full InChI is InChI=1S/C53H83N5O10.C34H56N4O7.C18H28N2O4/c1-16-35(6)48(44(65-13)31-45(60)58-26-20-23-42(58)49(66-14)36(7)50(62)55-41(52(64)67-15)28-37-21-18-17-19-22-37)57(12)51(63)40(33(2)3)30-43(59)47(34(4)5)56(11)32-38-24-25-54-39(27-38)29-46(61)68-53(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)16(17(22)23)20(6)11-13-7-8-19-14(9-13)10-15(21)24-18(3,4)5/h17-19,21-22,24-25,27,33-36,40-42,44,47-49H,16,20,23,26,28-32H2,1-15H3,(H,55,62);11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,40);7-9,12,16H,10-11H2,1-6H3,(H,22,23)/t35-,36+,40-,41-,42-,44+,47-,48-,49+;22-,23+,25-,26-,27+,29-,30-,31+;16-/m000/s1.

What are the key properties of 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid?

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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid has a molecular weight of 1919.55 g/mol, XLogP of 11.77, 50 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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,5S)-6-methyl-5-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;(2S)-3-methyl-2-[methyl-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]methyl]amino]butanoic acid is sourced from PubChem (CID 159299629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).