(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid

C31H40N6O10 — CID 170120296

About (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid

(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (PubChem CID 170120296) has the molecular formula C31H40N6O10 and a molecular weight of 656.69 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• PubChem CID: 170120296
• Molecular Formula: C31H40N6O10
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](C(=O)O)C1CC1
• InChI: InChI=1S/C31H40N6O10/c38-23(9-5-2-6-14-37-27(42)12-13-28(37)43)32-16-24(39)33-18-26(41)36-22(15-20-7-3-1-4-8-20)30(44)34-17-25(40)35-19-47-29(31(45)46)21-10-11-21/h1,3-4,7-8,12-13,21-22,29H,2,5-6,9-11,14-19H2,(H,32,38)(H,33,39)(H,34,44)(H,35,40)(H,36,41)(H,45,46)/t22-,29+/m0/s1
• InChIKey: SHKYFEZQVRQXHQ-PZGXJGMVSA-N
• XLogP: -1.50
• TPSA: 229.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The IUPAC name of (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (CID 170120296) is (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

What is the SMILES notation for (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The canonical SMILES for (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](C(=O)O)C1CC1.

What is the InChIKey of (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The InChIKey is SHKYFEZQVRQXHQ-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H40N6O10/c38-23(9-5-2-6-14-37-27(42)12-13-28(37)43)32-16-24(39)33-18-26(41)36-22(15-20-7-3-1-4-8-20)30(44)34-17-25(40)35-19-47-29(31(45)46)21-10-11-21/h1,3-4,7-8,12-13,21-22,29H,2,5-6,9-11,14-19H2,(H,32,38)(H,33,39)(H,34,44)(H,35,40)(H,36,41)(H,45,46)/t22-,29+/m0/s1.

What are the key properties of (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid has a molecular weight of 656.69 g/mol, XLogP of -1.50, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid is sourced from PubChem (CID 170120296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).