(2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C51H73N11O17 — CID 54586544

About (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 54586544) has the molecular formula C51H73N11O17 and a molecular weight of 1112.20 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 54586544
• Molecular Formula: C51H73N11O17
• Molecular Weight: 1112.20 g/mol
• Exact Mass: 1111.52
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CCCCOc1ccc(-c2ccc(CC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCN=C(N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1
• InChI: InChI=1S/C51H73N11O17/c1-4-5-23-76-29-14-12-28(13-15-29)27-10-7-26(8-11-27)9-16-31(57-44(69)35(30-17-21-56-49(53)58-30)61-50(74)60-34(25(2)3)46(70)71)43(68)55-20-6-19-54-36(47(72)73)41(79-48-40(67)37(64)32(24-52)77-48)42-38(65)39(66)45(78-42)62-22-18-33(63)59-51(62)75/h7-8,10-15,18,22,25,30-32,34-42,45,48,54,64-67H,4-6,9,16-17,19-21,23-24,52H2,1-3H3,(H,55,68)(H,57,69)(H,70,71)(H,72,73)(H3,53,56,58)(H,59,63,75)(H2,60,61,74)/t30-,31+,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-,45+,48-/m0/s1
• InChIKey: CZFWWXYKPNVBAZ-JGFVPGSZSA-N
• XLogP: -3.09
• TPSA: 435.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.20
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	15
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 (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 54586544) is (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CCCCOc1ccc(-c2ccc(CC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCN=C(N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1.

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

The InChIKey is CZFWWXYKPNVBAZ-JGFVPGSZSA-N. The full InChI is InChI=1S/C51H73N11O17/c1-4-5-23-76-29-14-12-28(13-15-29)27-10-7-26(8-11-27)9-16-31(57-44(69)35(30-17-21-56-49(53)58-30)61-50(74)60-34(25(2)3)46(70)71)43(68)55-20-6-19-54-36(47(72)73)41(79-48-40(67)37(64)32(24-52)77-48)42-38(65)39(66)45(78-42)62-22-18-33(63)59-51(62)75/h7-8,10-15,18,22,25,30-32,34-42,45,48,54,64-67H,4-6,9,16-17,19-21,23-24,52H2,1-3H3,(H,55,68)(H,57,69)(H,70,71)(H,72,73)(H3,53,56,58)(H,59,63,75)(H2,60,61,74)/t30-,31+,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-,45+,48-/m0/s1.

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

(2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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 1112.20 g/mol, XLogP of -3.09, 28 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2R)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-[4-(4-butoxyphenyl)phenyl]-1-oxobutan-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 54586544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).