tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate

C28H44N2O7 — CID 45267947

IUPACtert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H44N2O7/c1-17(2)15-21(24(31)29-23(19(5)6)26(33)37-28(7,8)9)36-25(32)22(18(3)4)30-27(34)35-16-20-13-11-10-12-14-20/h10-14,17-19,21-23H,15-16H2,1-9H3,(H,29,31)(H,30,34)/t21-,22+,23-/m1/s1
InChIKeyJPLQTLBYGNWFHW-XPWALMASSA-N
MW520.67 g/mol
LogP4.38
Rot. Bonds12

About tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate

tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate (PubChem CID 45267947) has the molecular formula C28H44N2O7 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate
PubChem CID45267947
Molecular FormulaC28H44N2O7
Molecular Weight520.67 g/mol
Exact Mass520.31
IUPAC Nametert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H44N2O7/c1-17(2)15-21(24(31)29-23(19(5)6)26(33)37-28(7,8)9)36-25(32)22(18(3)4)30-27(34)35-16-20-13-11-10-12-14-20/h10-14,17-19,21-23H,15-16H2,1-9H3,(H,29,31)(H,30,34)/t21-,22+,23-/m1/s1
InChIKeyJPLQTLBYGNWFHW-XPWALMASSA-N
XLogP4.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate (CID 45267947) is tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate is CC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate?
The InChIKey is JPLQTLBYGNWFHW-XPWALMASSA-N. The full InChI is InChI=1S/C28H44N2O7/c1-17(2)15-21(24(31)29-23(19(5)6)26(33)37-28(7,8)9)36-25(32)22(18(3)4)30-27(34)35-16-20-13-11-10-12-14-20/h10-14,17-19,21-23H,15-16H2,1-9H3,(H,29,31)(H,30,34)/t21-,22+,23-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate?
tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate has a molecular weight of 520.67 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[[(2R)-4-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoyl]amino]butanoate is sourced from PubChem (CID 45267947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).