(2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C87H127N15O25S4 — CID 146605327

About (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 146605327) has the molecular formula C87H127N15O25S4 and a molecular weight of 1911.32 g/mol. Its IUPAC name is (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 146605327
• Molecular Formula: C87H127N15O25S4
• Molecular Weight: 1911.32 g/mol
• Exact Mass: 1909.80
• IUPAC Name: (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CN[C@@H](CNC(=O)CCSSCCNC(=O)OCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC)C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C87H127N15O25S4/c1-48-16-12-11-13-17-49(2)66(121-9)42-59-25-19-54(7)87(120,127-59)75(109)80(112)102-31-15-14-18-63(102)83(117)126-67(43-64(103)50(3)39-53(6)73(107)74(108)72(106)52(5)38-48)51(4)40-55-20-27-65(68(41-55)122-10)123-32-33-124-85(118)91-30-36-129-128-35-29-69(104)93-46-61(90-8)79(111)97-62(82(115)116)47-131-130-37-34-125-86(119)101-100-70(105)28-26-60(81(113)114)96-78(110)56-21-23-57(24-22-56)92-44-58-45-94-77-71(95-58)76(88)98-84(89)99-77/h11-13,16-17,21-24,39,45,48,50-52,54-55,59-63,65-68,73-74,90,92,107-108,120H,14-15,18-20,25-38,40-44,46-47H2,1-10H3,(H,91,118)(H,93,104)(H,96,110)(H,97,111)(H,100,105)(H,101,119)(H,113,114)(H,115,116)(H4,88,89,94,98,99)/b13-11-,16-12-,49-17-,53-39-/t48-,50-,51-,52-,54-,55+,59+,60+,61+,62+,63+,65-,66+,67+,68-,73-,74+,87-/m1/s1
• InChIKey: JGIGYHDXKFFWEQ-WRLQYFTKSA-N
• XLogP: 5.63
• TPSA: 590.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.32
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 146605327) is (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CN[C@@H](CNC(=O)CCSSCCNC(=O)OCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC)C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is JGIGYHDXKFFWEQ-WRLQYFTKSA-N. The full InChI is InChI=1S/C87H127N15O25S4/c1-48-16-12-11-13-17-49(2)66(121-9)42-59-25-19-54(7)87(120,127-59)75(109)80(112)102-31-15-14-18-63(102)83(117)126-67(43-64(103)50(3)39-53(6)73(107)74(108)72(106)52(5)38-48)51(4)40-55-20-27-65(68(41-55)122-10)123-32-33-124-85(118)91-30-36-129-128-35-29-69(104)93-46-61(90-8)79(111)97-62(82(115)116)47-131-130-37-34-125-86(119)101-100-70(105)28-26-60(81(113)114)96-78(110)56-21-23-57(24-22-56)92-44-58-45-94-77-71(95-58)76(88)98-84(89)99-77/h11-13,16-17,21-24,39,45,48,50-52,54-55,59-63,65-68,73-74,90,92,107-108,120H,14-15,18-20,25-38,40-44,46-47H2,1-10H3,(H,91,118)(H,93,104)(H,96,110)(H,97,111)(H,100,105)(H,101,119)(H,113,114)(H,115,116)(H4,88,89,94,98,99)/b13-11-,16-12-,49-17-,53-39-/t48-,50-,51-,52-,54-,55+,59+,60+,61+,62+,63+,65-,66+,67+,68-,73-,74+,87-/m1/s1.

What are the key properties of (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1911.32 g/mol, XLogP of 5.63, 37 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[[(2R)-2-carboxy-2-[[(2S)-3-[3-[2-[2-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl]oxyethoxycarbonylamino]ethyldisulfanyl]propanoylamino]-2-(methylamino)propanoyl]amino]ethyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146605327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).