methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate

C72H105N16O16P — CID 11286396

About methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate

methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate (PubChem CID 11286396) has the molecular formula C72H105N16O16P and a molecular weight of 1481.70 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate
• PubChem CID: 11286396
• Molecular Formula: C72H105N16O16P
• Molecular Weight: 1481.70 g/mol
• Exact Mass: 1480.76
• IUPAC Name: methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate
• SMILES: COC(=O)[C@@H](N)Cc1cn(CCCNC(=O)CC[C@@H]2C3=N[C@@](C)([C@@H]4N=C(/C(C)=C5\N=C(/C=C6\N/C(=C\3C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]3[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]3CO)[C@H]4CC(N)=O)[C@@]2(C)CC(N)=O)cn1
• InChI: InChI=1S/C72H105N16O16P/c1-36-24-48-49(25-37(36)2)88(35-82-48)66-61(97)62(50(33-89)102-66)104-105(99,100)103-38(3)31-80-58(96)20-21-69(8)45(27-54(76)92)65-72(11)71(10,30-56(78)94)44(16-19-57(95)79-22-13-23-87-32-41(81-34-87)26-46(73)67(98)101-12)60(86-72)40(5)64-70(9,29-55(77)93)42(14-17-52(74)90)47(83-64)28-51-68(6,7)43(15-18-53(75)91)59(84-51)39(4)63(69)85-65/h24-25,28,32,34-35,38,42-46,50,61-62,65-66,83,89,97H,13-23,26-27,29-31,33,73H2,1-12H3,(H2,74,90)(H2,75,91)(H2,76,92)(H2,77,93)(H2,78,94)(H,79,95)(H,80,96)(H,99,100)/b47-28-,59-39-,64-40-/t38-,42-,43-,44-,45+,46+,50-,61-,62-,65-,66+,69-,70+,71+,72+/m1/s1
• InChIKey: XJYNNBSIUILTOS-BQWLLZLHSA-N
• XLogP: 3.12
• TPSA: 516.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.70
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate?

The IUPAC name of methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate (CID 11286396) is methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate?

The canonical SMILES for methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate is COC(=O)[C@@H](N)Cc1cn(CCCNC(=O)CC[C@@H]2C3=N[C@@](C)([C@@H]4N=C(/C(C)=C5\N=C(/C=C6\N/C(=C\3C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]3[C@@H](O)[C@@H](n5cnc6cc(C)c(C)cc65)O[C@@H]3CO)[C@H]4CC(N)=O)[C@@]2(C)CC(N)=O)cn1.

What is the InChIKey of methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate?

The InChIKey is XJYNNBSIUILTOS-BQWLLZLHSA-N. The full InChI is InChI=1S/C72H105N16O16P/c1-36-24-48-49(25-37(36)2)88(35-82-48)66-61(97)62(50(33-89)102-66)104-105(99,100)103-38(3)31-80-58(96)20-21-69(8)45(27-54(76)92)65-72(11)71(10,30-56(78)94)44(16-19-57(95)79-22-13-23-87-32-41(81-34-87)26-46(73)67(98)101-12)60(86-72)40(5)64-70(9,29-55(77)93)42(14-17-52(74)90)47(83-64)28-51-68(6,7)43(15-18-53(75)91)59(84-51)39(4)63(69)85-65/h24-25,28,32,34-35,38,42-46,50,61-62,65-66,83,89,97H,13-23,26-27,29-31,33,73H2,1-12H3,(H2,74,90)(H2,75,91)(H2,76,92)(H2,77,93)(H2,78,94)(H,79,95)(H,80,96)(H,99,100)/b47-28-,59-39-,64-40-/t38-,42-,43-,44-,45+,46+,50-,61-,62-,65-,66+,69-,70+,71+,72+/m1/s1.

What are the key properties of methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate?

methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate has a molecular weight of 1481.70 g/mol, XLogP of 3.12, 33 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-3-[1-[3-[3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-8,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-3-yl]propanoylamino]propyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 11286396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).