(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

C95H160N16O35 — CID 167598345

About (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 167598345) has the molecular formula C95H160N16O35 and a molecular weight of 2086.40 g/mol. Its IUPAC name is (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 167598345
• Molecular Formula: C95H160N16O35
• Molecular Weight: 2086.40 g/mol
• Exact Mass: 2085.12
• IUPAC Name: (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• SMILES: 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)NCCCOC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)CCNC(=O)OCC(CC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)N[C@@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C95H160N16O35/c1-17-54(6)80(110(14)91(137)78(52(2)3)108-90(136)79(53(4)5)109(12)13)69(142-15)42-77(127)111-36-21-25-64(111)85(143-16)55(7)86(132)107-62(39-57-23-19-18-20-24-57)89(135)97-33-22-37-145-93(140)56(8)104-73(123)41-63(92(138)139)105-72(122)31-35-98-94(141)146-50-58(40-60(115)43-99-74(124)46-101-76(126)47-102-75(125)45-100-70(120)30-34-96-71(121)32-38-144-51-95(9,10)11)87(133)106-61(88(134)103-44-66(117)82(129)84(131)68(119)49-113)28-26-59(114)27-29-65(116)81(128)83(130)67(118)48-112/h18-20,23-24,52-56,58,61-69,78-85,112-113,116-119,128-131H,17,21-22,25-51H2,1-16H3,(H,96,121)(H,97,135)(H,98,141)(H,99,124)(H,100,120)(H,101,126)(H,102,125)(H,103,134)(H,104,123)(H,105,122)(H,106,133)(H,107,132)(H,108,136)(H,138,139)/t54-,55+,56-,58?,61-,62-,63-,64-,65-,66-,67+,68+,69+,78-,79-,80-,81+,82+,83+,84+,85+/m0/s1
• InChIKey: JJOSIDKRFGHEMV-MWSZXMGOSA-N
• XLogP: -7.41
• TPSA: 759.12 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 35
• Rotatable Bonds: 72
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.40
LogP ≤ 5	-7.41
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (CID 167598345) is (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is 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)NCCCOC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)CCNC(=O)OCC(CC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)N[C@@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)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)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is JJOSIDKRFGHEMV-MWSZXMGOSA-N. The full InChI is InChI=1S/C95H160N16O35/c1-17-54(6)80(110(14)91(137)78(52(2)3)108-90(136)79(53(4)5)109(12)13)69(142-15)42-77(127)111-36-21-25-64(111)85(143-16)55(7)86(132)107-62(39-57-23-19-18-20-24-57)89(135)97-33-22-37-145-93(140)56(8)104-73(123)41-63(92(138)139)105-72(122)31-35-98-94(141)146-50-58(40-60(115)43-99-74(124)46-101-76(126)47-102-75(125)45-100-70(120)30-34-96-71(121)32-38-144-51-95(9,10)11)87(133)106-61(88(134)103-44-66(117)82(129)84(131)68(119)49-113)28-26-59(114)27-29-65(116)81(128)83(130)67(118)48-112/h18-20,23-24,52-56,58,61-69,78-85,112-113,116-119,128-131H,17,21-22,25-51H2,1-16H3,(H,96,121)(H,97,135)(H,98,141)(H,99,124)(H,100,120)(H,101,126)(H,102,125)(H,103,134)(H,104,123)(H,105,122)(H,106,133)(H,107,132)(H,108,136)(H,138,139)/t54-,55+,56-,58?,61-,62-,63-,64-,65-,66-,67+,68+,69+,78-,79-,80-,81+,82+,83+,84+,85+/m0/s1.

What are the key properties of (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 2086.40 g/mol, XLogP of -7.41, 72 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167598345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).