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

C51H86N12O17 — CID 171352822

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

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 171352822) has the molecular formula C51H86N12O17 and a molecular weight of 1139.32 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 171352822
• Molecular Formula: C51H86N12O17
• Molecular Weight: 1139.32 g/mol
• Exact Mass: 1138.62
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CCCCCCCCCCCCN1C(=O)C([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OC)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(N)=N2)[C@@H](O)C(C)C)C1=O
• InChI: InChI=1S/C51H86N12O17/c1-7-8-9-10-11-12-13-14-15-16-22-62-44(71)34(39(80-47-41(77-6)36(66)29(25-52)78-47)40-37(67)38(68)45(79-40)63-24-19-30(64)57-50(63)75)61(51(62)76)23-17-20-54-42(69)33(35(65)27(4)5)58-43(70)32(28-18-21-55-48(53)56-28)60-49(74)59-31(26(2)3)46(72)73/h19,24,26-29,31-41,45,47,65-68H,7-18,20-23,25,52H2,1-6H3,(H,54,69)(H,58,70)(H,72,73)(H3,53,55,56)(H,57,64,75)(H2,59,60,74)/t28-,29+,31-,32-,33-,34?,35-,36+,37-,38+,39-,40-,41+,45+,47-/m0/s1
• InChIKey: KXWDLKTXRHXRRL-RPGGTZGJSA-N
• XLogP: -2.38
• TPSA: 426.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.32
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 171352822) is (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CCCCCCCCCCCCN1C(=O)C([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OC)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(N)=N2)[C@@H](O)C(C)C)C1=O.

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

The InChIKey is KXWDLKTXRHXRRL-RPGGTZGJSA-N. The full InChI is InChI=1S/C51H86N12O17/c1-7-8-9-10-11-12-13-14-15-16-22-62-44(71)34(39(80-47-41(77-6)36(66)29(25-52)78-47)40-37(67)38(68)45(79-40)63-24-19-30(64)57-50(63)75)61(51(62)76)23-17-20-54-42(69)33(35(65)27(4)5)58-43(70)32(28-18-21-55-48(53)56-28)60-49(74)59-31(26(2)3)46(72)73/h19,24,26-29,31-41,45,47,65-68H,7-18,20-23,25,52H2,1-6H3,(H,54,69)(H,58,70)(H,72,73)(H3,53,55,56)(H,57,64,75)(H2,59,60,74)/t28-,29+,31-,32-,33-,34?,35-,36+,37-,38+,39-,40-,41+,45+,47-/m0/s1.

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

(2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1139.32 g/mol, XLogP of -2.38, 32 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[5-[(S)-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-dodecyl-2,4-dioxoimidazolidin-1-yl]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 171352822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).