(2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide

C43H80N8O7 — CID 177249943

About (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide (PubChem CID 177249943) has the molecular formula C43H80N8O7 and a molecular weight of 821.16 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide
• PubChem CID: 177249943
• Molecular Formula: C43H80N8O7
• Molecular Weight: 821.16 g/mol
• Exact Mass: 820.61
• IUPAC Name: (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide
• SMILES: CC(C)CCC(=O)NC(C)(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)CC(=O)NC(C)(C)CC(=O)NCCC(=O)NC1(CN(C)C)CCC1
• InChI: InChI=1S/C43H80N8O7/c1-28(2)16-17-33(52)47-41(9,10)25-36(55)45-31(22-29(3)4)38(57)46-32(23-30(5)6)39(58)50-42(11,12)26-37(56)48-40(7,8)24-35(54)44-21-18-34(53)49-43(19-15-20-43)27-51(13)14/h28-32H,15-27H2,1-14H3,(H,44,54)(H,45,55)(H,46,57)(H,47,52)(H,48,56)(H,49,53)(H,50,58)/t31-,32-/m0/s1
• InChIKey: QYNGDUXKTJZAAB-ACHIHNKUSA-N
• XLogP: 3.45
• TPSA: 206.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.16
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide (CID 177249943) is (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide is CC(C)CCC(=O)NC(C)(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)CC(=O)NC(C)(C)CC(=O)NCCC(=O)NC1(CN(C)C)CCC1.

What is the InChIKey of (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide?

The InChIKey is QYNGDUXKTJZAAB-ACHIHNKUSA-N. The full InChI is InChI=1S/C43H80N8O7/c1-28(2)16-17-33(52)47-41(9,10)25-36(55)45-31(22-29(3)4)38(57)46-32(23-30(5)6)39(58)50-42(11,12)26-37(56)48-40(7,8)24-35(54)44-21-18-34(53)49-43(19-15-20-43)27-51(13)14/h28-32H,15-27H2,1-14H3,(H,44,54)(H,45,55)(H,46,57)(H,47,52)(H,48,56)(H,49,53)(H,50,58)/t31-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide?

(2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide has a molecular weight of 821.16 g/mol, XLogP of 3.45, 26 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[4-[[4-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-2-methyl-4-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[3-methyl-3-(4-methylpentanoylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 177249943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).