(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C45H68N4O10 — CID 118299352

About (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 118299352) has the molecular formula C45H68N4O10 and a molecular weight of 825.06 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 118299352
• Molecular Formula: C45H68N4O10
• Molecular Weight: 825.06 g/mol
• Exact Mass: 824.49
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(NC(=O)Cc1cccc(OCCCC(=O)OC(C)(C)C)c1)[C@@H](C)CC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C45H68N4O10/c1-11-29(5)40(41(54)48-39(28(3)4)42(55)56)47-36(51)27-35(50)34(25-31-18-14-13-15-19-31)46-43(57)45(10,30(6)12-2)49-37(52)26-32-20-16-21-33(24-32)58-23-17-22-38(53)59-44(7,8)9/h13-16,18-21,24,28-30,34-35,39-40,50H,11-12,17,22-23,25-27H2,1-10H3,(H,46,57)(H,47,51)(H,48,54)(H,49,52)(H,55,56)/t29-,30-,34-,35-,39-,40-,45-/m0/s1
• InChIKey: MWECISJREOYFTP-QDGHMFKHSA-N
• XLogP: 4.89
• TPSA: 209.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 118299352) is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(NC(=O)Cc1cccc(OCCCC(=O)OC(C)(C)C)c1)[C@@H](C)CC)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is MWECISJREOYFTP-QDGHMFKHSA-N. The full InChI is InChI=1S/C45H68N4O10/c1-11-29(5)40(41(54)48-39(28(3)4)42(55)56)47-36(51)27-35(50)34(25-31-18-14-13-15-19-31)46-43(57)45(10,30(6)12-2)49-37(52)26-32-20-16-21-33(24-32)58-23-17-22-38(53)59-44(7,8)9/h13-16,18-21,24,28-30,34-35,39-40,50H,11-12,17,22-23,25-27H2,1-10H3,(H,46,57)(H,47,51)(H,48,54)(H,49,52)(H,55,56)/t29-,30-,34-,35-,39-,40-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 825.06 g/mol, XLogP of 4.89, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S,3S)-2,3-dimethyl-2-[[2-[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]acetyl]amino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118299352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).