4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate

C28H38N4O6 — CID 18391785

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
SMILESC[C@H](CNC(=O)C(N)CCc1ccccc1)C(=O)OC(=O)CCCc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H38N4O6/c1-19(18-31-25(34)22(29)14-13-20-9-6-5-7-10-20)26(35)37-24(33)12-8-11-21-15-16-30-23(17-21)32-27(36)38-28(2,3)4/h5-7,9-10,15-17,19,22H,8,11-14,18,29H2,1-4H3,(H,31,34)(H,30,32,36)/t19-,22?/m1/s1
InChIKeyGAGSTERCYHCLSM-LCQOSCCDSA-N
MW526.63 g/mol
LogP3.53
Rot. Bonds12

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate (PubChem CID 18391785) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
PubChem CID18391785
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
SMILESC[C@H](CNC(=O)C(N)CCc1ccccc1)C(=O)OC(=O)CCCc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H38N4O6/c1-19(18-31-25(34)22(29)14-13-20-9-6-5-7-10-20)26(35)37-24(33)12-8-11-21-15-16-30-23(17-21)32-27(36)38-28(2,3)4/h5-7,9-10,15-17,19,22H,8,11-14,18,29H2,1-4H3,(H,31,34)(H,30,32,36)/t19-,22?/m1/s1
InChIKeyGAGSTERCYHCLSM-LCQOSCCDSA-N
XLogP3.53
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate (CID 18391785) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate is C[C@H](CNC(=O)C(N)CCc1ccccc1)C(=O)OC(=O)CCCc1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate?
The InChIKey is GAGSTERCYHCLSM-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-19(18-31-25(34)22(29)14-13-20-9-6-5-7-10-20)26(35)37-24(33)12-8-11-21-15-16-30-23(17-21)32-27(36)38-28(2,3)4/h5-7,9-10,15-17,19,22H,8,11-14,18,29H2,1-4H3,(H,31,34)(H,30,32,36)/t19-,22?/m1/s1.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate has a molecular weight of 526.63 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 18391785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).