(2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H57N7O17 — CID 171804539

About (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171804539) has the molecular formula C38H57N7O17 and a molecular weight of 883.91 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171804539
• Molecular Formula: C38H57N7O17
• Molecular Weight: 883.91 g/mol
• Exact Mass: 883.38
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)CCOCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
• InChI: InChI=1S/C38H57N7O17/c1-18(2)28(45-34(54)24(9-10-26(39)48)42-27(49)12-15-59-14-11-19(3)46)35(55)44-23(6-5-13-41-38(40)58)33(53)43-22-8-7-21(17-60-20(4)47)16-25(22)61-37-31(52)29(50)30(51)32(62-37)36(56)57/h7-8,16,18,23-24,28-32,37,50-52H,5-6,9-15,17H2,1-4H3,(H2,39,48)(H,42,49)(H,43,53)(H,44,55)(H,45,54)(H,56,57)(H3,40,41,58)/t23-,24-,28-,29-,30-,31+,32-,37+/m0/s1
• InChIKey: KOFDTWHBJLHSTO-MVOXHQGOSA-N
• XLogP: -2.83
• TPSA: 383.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.91
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171804539) is (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)CCOCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KOFDTWHBJLHSTO-MVOXHQGOSA-N. The full InChI is InChI=1S/C38H57N7O17/c1-18(2)28(45-34(54)24(9-10-26(39)48)42-27(49)12-15-59-14-11-19(3)46)35(55)44-23(6-5-13-41-38(40)58)33(53)43-22-8-7-21(17-60-20(4)47)16-25(22)61-37-31(52)29(50)30(51)32(62-37)36(56)57/h7-8,16,18,23-24,28-32,37,50-52H,5-6,9-15,17H2,1-4H3,(H2,39,48)(H,42,49)(H,43,53)(H,44,55)(H,45,54)(H,56,57)(H3,40,41,58)/t23-,24-,28-,29-,30-,31+,32-,37+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 883.91 g/mol, XLogP of -2.83, 26 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171804539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).