2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C43H73N11O17 — CID 86587431

About 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 86587431) has the molecular formula C43H73N11O17 and a molecular weight of 1016.12 g/mol. Its IUPAC name is 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 86587431
• Molecular Formula: C43H73N11O17
• Molecular Weight: 1016.12 g/mol
• Exact Mass: 1015.52
• IUPAC Name: 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CCCCCN(CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(O)C(C)C)C(C(=O)O)[C@@H](OC1O[C@H](CN)[C@H](O)[C@H]1OC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C43H73N11O17/c1-7-8-9-15-53(27(39(64)65)32(71-40-34(68-6)29(57)22(18-44)69-40)33-30(58)31(59)37(70-33)54-17-12-23(55)49-43(54)67)16-10-13-46-35(60)26(28(56)20(4)5)50-36(61)25(21-11-14-47-41(45)48-21)52-42(66)51-24(19(2)3)38(62)63/h12,17,19-22,24-34,37,40,56-59H,7-11,13-16,18,44H2,1-6H3,(H,46,60)(H,50,61)(H,62,63)(H,64,65)(H3,45,47,48)(H,49,55,67)(H2,51,52,66)/t21?,22-,24?,25?,26?,27?,28?,29+,30+,31-,32-,33+,34-,37-,40?/m1/s1
• InChIKey: TWHIHIXODGDSIU-NLHQPXPJSA-N
• XLogP: -4.99
• TPSA: 426.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.12
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 86587431) is 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CCCCCN(CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(O)C(C)C)C(C(=O)O)[C@@H](OC1O[C@H](CN)[C@H](O)[C@H]1OC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is TWHIHIXODGDSIU-NLHQPXPJSA-N. The full InChI is InChI=1S/C43H73N11O17/c1-7-8-9-15-53(27(39(64)65)32(71-40-34(68-6)29(57)22(18-44)69-40)33-30(58)31(59)37(70-33)54-17-12-23(55)49-43(54)67)16-10-13-46-35(60)26(28(56)20(4)5)50-36(61)25(21-11-14-47-41(45)48-21)52-42(66)51-24(19(2)3)38(62)63/h12,17,19-22,24-34,37,40,56-59H,7-11,13-16,18,44H2,1-6H3,(H,46,60)(H,50,61)(H,62,63)(H,64,65)(H3,45,47,48)(H,49,55,67)(H2,51,52,66)/t21?,22-,24?,25?,26?,27?,28?,29+,30+,31-,32-,33+,34-,37-,40?/m1/s1.

What are the key properties of 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1016.12 g/mol, XLogP of -4.99, 27 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[3-[[(2R)-2-[(3R,4S,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-pentylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 86587431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).