(2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C106H157N13O31 — CID 170930310

About (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170930310) has the molecular formula C106H157N13O31 and a molecular weight of 2109.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170930310
• Molecular Formula: C106H157N13O31
• Molecular Weight: 2109.48 g/mol
• Exact Mass: 2108.11
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)C3CCC4(CC3)CCN(C(=O)CCCCC(=O)N3Cc5ccccc5-c5n[nH]nc5-c5ccccc53)CC4)c2)c1
• InChI: InChI=1S/C106H157N13O31/c1-70(2)82(63-71(3)100(131)132)117(10)99(130)95(104(4,5)6)113-98(129)94(107-9)105(7,8)76-20-18-21-77(65-76)111-103(135)148-69-72-27-28-83(149-102-92(126)90(124)91(125)93(150-102)101(133)134)75(64-72)66-109-84(120)31-37-108-97(128)80(67-110-85(121)32-40-137-43-44-139-47-48-141-51-52-143-55-56-145-59-60-147-62-61-146-58-57-144-54-53-142-50-49-140-46-45-138-42-41-136-11)112-96(127)73-29-33-106(34-30-73)35-38-118(39-36-106)86(122)25-16-17-26-87(123)119-68-74-19-12-13-22-78(74)88-89(115-116-114-88)79-23-14-15-24-81(79)119/h12-15,18-24,27-28,63-65,70,73,80,82,90-95,102,107,124-126H,16-17,25-26,29-62,66-69H2,1-11H3,(H,108,128)(H,109,120)(H,110,121)(H,111,135)(H,112,127)(H,113,129)(H,131,132)(H,133,134)(H,114,115,116)/b71-63+/t80-,82+,90-,91-,92+,93-,94+,95+,102+/m0/s1
• InChIKey: OHDNBVDWLSJCPP-JDBBJCLSSA-N
• XLogP: 5.92
• TPSA: 562.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 67
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.48
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170930310) is (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)C3CCC4(CC3)CCN(C(=O)CCCCC(=O)N3Cc5ccccc5-c5n[nH]nc5-c5ccccc53)CC4)c2)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OHDNBVDWLSJCPP-JDBBJCLSSA-N. The full InChI is InChI=1S/C106H157N13O31/c1-70(2)82(63-71(3)100(131)132)117(10)99(130)95(104(4,5)6)113-98(129)94(107-9)105(7,8)76-20-18-21-77(65-76)111-103(135)148-69-72-27-28-83(149-102-92(126)90(124)91(125)93(150-102)101(133)134)75(64-72)66-109-84(120)31-37-108-97(128)80(67-110-85(121)32-40-137-43-44-139-47-48-141-51-52-143-55-56-145-59-60-147-62-61-146-58-57-144-54-53-142-50-49-140-46-45-138-42-41-136-11)112-96(127)73-29-33-106(34-30-73)35-38-118(39-36-106)86(122)25-16-17-26-87(123)119-68-74-19-12-13-22-78(74)88-89(115-116-114-88)79-23-14-15-24-81(79)119/h12-15,18-24,27-28,63-65,70,73,80,82,90-95,102,107,124-126H,16-17,25-26,29-62,66-69H2,1-11H3,(H,108,128)(H,109,120)(H,110,121)(H,111,135)(H,112,127)(H,113,129)(H,131,132)(H,133,134)(H,114,115,116)/b71-63+/t80-,82+,90-,91-,92+,93-,94+,95+,102+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2109.48 g/mol, XLogP of 5.92, 67 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[[3-[[(2S)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[3-[6-oxo-6-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)hexanoyl]-3-azaspiro[5.5]undecane-9-carbonyl]amino]propanoyl]amino]propanoylamino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170930310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).