(3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

C41H62N6O12 — CID 135854795

About (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

(3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (PubChem CID 135854795) has the molecular formula C41H62N6O12 and a molecular weight of 830.98 g/mol. Its IUPAC name is (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
• PubChem CID: 135854795
• Molecular Formula: C41H62N6O12
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.44
• IUPAC Name: (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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)NCCc1ccccc1
• InChI: InChI=1S/C41H62N6O12/c1-9-28(36(54)41(59)42-18-17-26-13-11-10-12-14-26)44-38(56)30(19-22(2)3)45-39(57)34(23(4)5)47-40(58)35(24(6)7)46-37(55)27(21-33(52)53)20-31(49)29(43-25(8)48)15-16-32(50)51/h10-14,22-24,27-30,34-35H,9,15-21H2,1-8H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,50,51)(H,52,53)/t27-,28+,29+,30+,34+,35+/m1/s1
• InChIKey: YVIKUWGVFHYMLV-UNZHGPQASA-N
• XLogP: 1.04
• TPSA: 283.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (CID 135854795) is (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

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

The canonical SMILES for (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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)NCCc1ccccc1.

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

The InChIKey is YVIKUWGVFHYMLV-UNZHGPQASA-N. The full InChI is InChI=1S/C41H62N6O12/c1-9-28(36(54)41(59)42-18-17-26-13-11-10-12-14-26)44-38(56)30(19-22(2)3)45-39(57)34(23(4)5)47-40(58)35(24(6)7)46-37(55)27(21-33(52)53)20-31(49)29(43-25(8)48)15-16-32(50)51/h10-14,22-24,27-30,34-35H,9,15-21H2,1-8H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,50,51)(H,52,53)/t27-,28+,29+,30+,34+,35+/m1/s1.

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

(3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid has a molecular weight of 830.98 g/mol, XLogP of 1.04, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid is sourced from PubChem (CID 135854795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).