(3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid

C78H116B2N10O30 — CID 162188503

About (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid

(3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid (PubChem CID 162188503) has the molecular formula C78H116B2N10O30 and a molecular weight of 1695.45 g/mol. Its IUPAC name is (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid
• PubChem CID: 162188503
• Molecular Formula: C78H116B2N10O30
• Molecular Weight: 1695.45 g/mol
• Exact Mass: 1694.80
• IUPAC Name: (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid
• SMILES: COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)C(CCC(=O)NO)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.[H]/N=B/OC(=O)CC[C@H](CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)O/B=N/[H])C(=O)CCCOCCOC
• InChI: InChI=1S/C39H57B2N5O15.C39H59N5O15/c1-23(2)18-30(46-39(57)27(22-35(52)53)21-34(51)31(44-24(3)47)19-25-7-10-28(48)11-8-25)33(50)20-26(9-13-36(54)60-40-42)38(56)45-29(12-14-37(55)61-41-43)32(49)6-5-15-59-17-16-58-4;1-23(2)18-30(42-39(55)27(22-37(52)53)21-34(49)31(40-24(3)45)19-25-7-10-28(46)11-8-25)33(48)20-26(9-13-35(50)43-56)38(54)41-29(12-14-36(51)44-57)32(47)6-5-15-59-17-16-58-4/h7-8,10-11,23,26-27,29-31,42-43,48H,5-6,9,12-22H2,1-4H3,(H,44,47)(H,45,56)(H,46,57)(H,52,53);7-8,10-11,23,26-27,29-31,46,56-57H,5-6,9,12-22H2,1-4H3,(H,40,45)(H,41,54)(H,42,55)(H,43,50)(H,44,51)(H,52,53)/t26-,27+,29-,30-,31+;26?,27-,29+,30+,31-/m10/s1
• InChIKey: ZPZCQPAUVNWYDM-UKXSJMHOSA-N
• XLogP: 2.17
• TPSA: 627.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 64
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.45
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The IUPAC name of (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid (CID 162188503) is (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid.

What is the SMILES notation for (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The canonical SMILES for (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid is COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)C(CCC(=O)NO)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.[H]/N=B/OC(=O)CC[C@H](CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)O/B=N/[H])C(=O)CCCOCCOC.

What is the InChIKey of (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid?

The InChIKey is ZPZCQPAUVNWYDM-UKXSJMHOSA-N. The full InChI is InChI=1S/C39H57B2N5O15.C39H59N5O15/c1-23(2)18-30(46-39(57)27(22-35(52)53)21-34(51)31(44-24(3)47)19-25-7-10-28(48)11-8-25)33(50)20-26(9-13-36(54)60-40-42)38(56)45-29(12-14-37(55)61-41-43)32(49)6-5-15-59-17-16-58-4;1-23(2)18-30(42-39(55)27(22-37(52)53)21-34(49)31(40-24(3)45)19-25-7-10-28(46)11-8-25)33(48)20-26(9-13-35(50)43-56)38(54)41-29(12-14-36(51)44-57)32(47)6-5-15-59-17-16-58-4/h7-8,10-11,23,26-27,29-31,42-43,48H,5-6,9,12-22H2,1-4H3,(H,44,47)(H,45,56)(H,46,57)(H,52,53);7-8,10-11,23,26-27,29-31,46,56-57H,5-6,9,12-22H2,1-4H3,(H,40,45)(H,41,54)(H,42,55)(H,43,50)(H,44,51)(H,52,53)/t26-,27+,29-,30-,31+;26?,27-,29+,30+,31-/m10/s1.

What are the key properties of (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid?

(3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid has a molecular weight of 1695.45 g/mol, XLogP of 2.17, 64 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid is sourced from PubChem (CID 162188503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).