(3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

C37H60N6O13 — CID 506734

About (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

(3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (PubChem CID 506734) has the molecular formula C37H60N6O13 and a molecular weight of 796.92 g/mol. Its IUPAC name is (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
• PubChem CID: 506734
• Molecular Formula: C37H60N6O13
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.42
• IUPAC Name: (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
• SMILES: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C37H60N6O13/c1-9-24(32(50)37(55)43-12-14-56-15-13-43)39-34(52)26(16-19(2)3)40-35(53)30(20(4)5)42-36(54)31(21(6)7)41-33(51)23(18-29(48)49)17-27(45)25(38-22(8)44)10-11-28(46)47/h19-21,23-26,30-31H,9-18H2,1-8H3,(H,38,44)(H,39,52)(H,40,53)(H,41,51)(H,42,54)(H,46,47)(H,48,49)/t23-,24-,25-,26-,30-,31-/m0/s1
• InChIKey: SHDWRIORNDLZLL-PXQNEPCRSA-N
• XLogP: -0.46
• TPSA: 283.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The IUPAC name of (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (CID 506734) is (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

What is the SMILES notation for (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The canonical SMILES for (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)N1CCOCC1.

What is the InChIKey of (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The InChIKey is SHDWRIORNDLZLL-PXQNEPCRSA-N. The full InChI is InChI=1S/C37H60N6O13/c1-9-24(32(50)37(55)43-12-14-56-15-13-43)39-34(52)26(16-19(2)3)40-35(53)30(20(4)5)42-36(54)31(21(6)7)41-33(51)23(18-29(48)49)17-27(45)25(38-22(8)44)10-11-28(46)47/h19-21,23-26,30-31H,9-18H2,1-8H3,(H,38,44)(H,39,52)(H,40,53)(H,41,51)(H,42,54)(H,46,47)(H,48,49)/t23-,24-,25-,26-,30-,31-/m0/s1.

What are the key properties of (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

(3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid has a molecular weight of 796.92 g/mol, XLogP of -0.46, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid is sourced from PubChem (CID 506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).