(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C52H90N14O18 — CID 101379368

About (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 101379368) has the molecular formula C52H90N14O18 and a molecular weight of 1199.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 101379368
• Molecular Formula: C52H90N14O18
• Molecular Weight: 1199.37 g/mol
• Exact Mass: 1198.66
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CO[C@H]1[C@H](OC(C(NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCN=C(N)N2)[C@@H](OC(=O)CCCCCCCCCCCCN=C(N)N)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O
• InChI: InChI=1S/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35?,36+,37-,38+,39-,40?,41-,42+,45+,48-/m0/s1
• InChIKey: AUKOLPAKZXZQFT-CGOPVNHGSA-N
• XLogP: -3.78
• TPSA: 505.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.37
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 101379368) is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CO[C@H]1[C@H](OC(C(NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCN=C(N)N2)[C@@H](OC(=O)CCCCCCCCCCCCN=C(N)N)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O.

What is the InChIKey of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is AUKOLPAKZXZQFT-CGOPVNHGSA-N. The full InChI is InChI=1S/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35?,36+,37-,38+,39-,40?,41-,42+,45+,48-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1199.37 g/mol, XLogP of -3.78, 37 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[2-[(2S,3R,4R,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]amino]propylamino]-3-[13-(diaminomethylideneamino)tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 101379368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).