(2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

C87H143N13O27 — CID 163978433

About (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

(2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (PubChem CID 163978433) has the molecular formula C87H143N13O27 and a molecular weight of 1803.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
• PubChem CID: 163978433
• Molecular Formula: C87H143N13O27
• Molecular Weight: 1803.16 g/mol
• Exact Mass: 1802.02
• IUPAC Name: (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic 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)CCNC(=O)OC[C@H](NC(C)C(=O)CNC(C)C(=O)CCOCCOCCNC(=O)OC[C@H]1[C@H]2CC#CCC[C@H]21)C(=O)N[C@@H](CCC(=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/C87H143N13O27/c1-16-52(6)75(99(13)83(115)73(50(2)3)97-82(114)74(51(4)5)98(11)12)69(121-14)44-72(108)100-37-23-29-64(100)78(122-15)53(7)79(111)96-62(43-57-25-19-17-20-26-57)80(112)88-34-24-38-125-85(118)56(10)94-71(107)32-35-89-86(119)127-49-63(81(113)95-61(84(116)117)30-31-70(106)92-46-67(104)76(109)77(110)68(105)47-101)93-55(9)66(103)45-91-54(8)65(102)33-39-123-41-42-124-40-36-90-87(120)126-48-60-58-27-21-18-22-28-59(58)60/h17,19-20,25-26,50-56,58-64,67-69,73-78,91,93,101,104-105,109-110H,16,21,23-24,27-49H2,1-15H3,(H,88,112)(H,89,119)(H,90,120)(H,92,106)(H,94,107)(H,95,113)(H,96,111)(H,97,114)(H,116,117)/t52-,53+,54?,55?,56-,58+,59-,60+,61-,62-,63-,64-,67-,68+,69+,73-,74-,75-,76+,77+,78+/m0/s1
• InChIKey: SWFPJULMJINMJL-JKWONYBWSA-N
• XLogP: -1.40
• TPSA: 554.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 62
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.16
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (CID 163978433) is (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic 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)CCNC(=O)OC[C@H](NC(C)C(=O)CNC(C)C(=O)CCOCCOCCNC(=O)OC[C@H]1[C@H]2CC#CCC[C@H]21)C(=O)N[C@@H](CCC(=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)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?

The InChIKey is SWFPJULMJINMJL-JKWONYBWSA-N. The full InChI is InChI=1S/C87H143N13O27/c1-16-52(6)75(99(13)83(115)73(50(2)3)97-82(114)74(51(4)5)98(11)12)69(121-14)44-72(108)100-37-23-29-64(100)78(122-15)53(7)79(111)96-62(43-57-25-19-17-20-26-57)80(112)88-34-24-38-125-85(118)56(10)94-71(107)32-35-89-86(119)127-49-63(81(113)95-61(84(116)117)30-31-70(106)92-46-67(104)76(109)77(110)68(105)47-101)93-55(9)66(103)45-91-54(8)65(102)33-39-123-41-42-124-40-36-90-87(120)126-48-60-58-27-21-18-22-28-59(58)60/h17,19-20,25-26,50-56,58-64,67-69,73-78,91,93,101,104-105,109-110H,16,21,23-24,27-49H2,1-15H3,(H,88,112)(H,89,119)(H,90,120)(H,92,106)(H,94,107)(H,95,113)(H,96,111)(H,97,114)(H,116,117)/t52-,53+,54?,55?,56-,58+,59-,60+,61-,62-,63-,64-,67-,68+,69+,73-,74-,75-,76+,77+,78+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?

(2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid has a molecular weight of 1803.16 g/mol, XLogP of -1.40, 62 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(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]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid is sourced from PubChem (CID 163978433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).