(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide

C39H65N11O11 — CID 146617138

About (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide (PubChem CID 146617138) has the molecular formula C39H65N11O11 and a molecular weight of 864.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide
• PubChem CID: 146617138
• Molecular Formula: C39H65N11O11
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.49
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC1
• InChI: InChI=1S/C39H65N11O11/c1-21(2)14-27(48-37(59)25(9-10-30(40)52)46-31(53)18-42-35(57)26-16-24(51)17-41-26)36(58)43-19-32(54)47-28(15-22(3)4)38(60)45-23(5)34(56)44-20-33(55)50-13-6-8-29(50)39(61)49-11-7-12-49/h21-29,41,51H,6-20H2,1-5H3,(H2,40,52)(H,42,57)(H,43,58)(H,44,56)(H,45,60)(H,46,53)(H,47,54)(H,48,59)/t23-,24+,25-,26-,27-,28-,29-/m0/s1
• InChIKey: GJNNGZOJAWYOJP-YKPAUJJQSA-N
• XLogP: -4.40
• TPSA: 319.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide (CID 146617138) is (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC1.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?

The InChIKey is GJNNGZOJAWYOJP-YKPAUJJQSA-N. The full InChI is InChI=1S/C39H65N11O11/c1-21(2)14-27(48-37(59)25(9-10-30(40)52)46-31(53)18-42-35(57)26-16-24(51)17-41-26)36(58)43-19-32(54)47-28(15-22(3)4)38(60)45-23(5)34(56)44-20-33(55)50-13-6-8-29(50)39(61)49-11-7-12-49/h21-29,41,51H,6-20H2,1-5H3,(H2,40,52)(H,42,57)(H,43,58)(H,44,56)(H,45,60)(H,46,53)(H,47,54)(H,48,59)/t23-,24+,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide has a molecular weight of 864.01 g/mol, XLogP of -4.40, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide is sourced from PubChem (CID 146617138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).