(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid

C26H40N2O7 — CID 45270507

IUPAC(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C26H40N2O7/c1-15(2)13-20(24(30)27-21(16(3)4)25(31)32)35-26(33)22(17(5)6)28-23(29)18(7)34-14-19-11-9-8-10-12-19/h8-12,15-18,20-22H,13-14H2,1-7H3,(H,27,30)(H,28,29)(H,31,32)/t18-,20+,21+,22-/m0/s1
InChIKeyJXKLQQQPACSHEI-PDGJWGCVSA-N
MW492.61 g/mol
LogP2.92
Rot. Bonds14

About (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid

(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid (PubChem CID 45270507) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid
PubChem CID45270507
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C26H40N2O7/c1-15(2)13-20(24(30)27-21(16(3)4)25(31)32)35-26(33)22(17(5)6)28-23(29)18(7)34-14-19-11-9-8-10-12-19/h8-12,15-18,20-22H,13-14H2,1-7H3,(H,27,30)(H,28,29)(H,31,32)/t18-,20+,21+,22-/m0/s1
InChIKeyJXKLQQQPACSHEI-PDGJWGCVSA-N
XLogP2.92
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid (CID 45270507) is (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid is CC(C)C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid?
The InChIKey is JXKLQQQPACSHEI-PDGJWGCVSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-15(2)13-20(24(30)27-21(16(3)4)25(31)32)35-26(33)22(17(5)6)28-23(29)18(7)34-14-19-11-9-8-10-12-19/h8-12,15-18,20-22H,13-14H2,1-7H3,(H,27,30)(H,28,29)(H,31,32)/t18-,20+,21+,22-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid has a molecular weight of 492.61 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoyl]oxypentanoyl]amino]butanoic acid is sourced from PubChem (CID 45270507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).