(2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide

C38H70F2N8O7 — CID 177249941

About (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide

(2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide (PubChem CID 177249941) has the molecular formula C38H70F2N8O7 and a molecular weight of 789.02 g/mol. Its IUPAC name is (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide
• PubChem CID: 177249941
• Molecular Formula: C38H70F2N8O7
• Molecular Weight: 789.02 g/mol
• Exact Mass: 788.53
• IUPAC Name: (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide
• SMILES: CC(C)CCC(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)CC(F)F
• InChI: InChI=1S/C38H70F2N8O7/c1-23(2)14-15-30(50)45-37(9,10)34(54)44-26(20-24(3)4)31(51)43-27(21-25(5)6)32(52)46-38(11,12)35(55)47-36(7,8)33(53)42-17-16-29(49)41-18-19-48(13)22-28(39)40/h23-28H,14-22H2,1-13H3,(H,41,49)(H,42,53)(H,43,51)(H,44,54)(H,45,50)(H,46,52)(H,47,55)/t26-,27-/m0/s1
• InChIKey: SXUUJYGUPDMZMN-SVBPBHIXSA-N
• XLogP: 1.99
• TPSA: 206.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.02
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide (CID 177249941) is (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide is CC(C)CCC(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)CC(F)F.

What is the InChIKey of (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide?

The InChIKey is SXUUJYGUPDMZMN-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H70F2N8O7/c1-23(2)14-15-30(50)45-37(9,10)34(54)44-26(20-24(3)4)31(51)43-27(21-25(5)6)32(52)46-38(11,12)35(55)47-36(7,8)33(53)42-17-16-29(49)41-18-19-48(13)22-28(39)40/h23-28H,14-22H2,1-13H3,(H,41,49)(H,42,53)(H,43,51)(H,44,54)(H,45,50)(H,46,52)(H,47,55)/t26-,27-/m0/s1.

What are the key properties of (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide?

(2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 789.02 g/mol, XLogP of 1.99, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[1-[[3-[2-[2,2-difluoroethyl(methyl)amino]ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-(4-methylpentanoylamino)propanoyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 177249941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).