methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate

C30H40N4O6 — CID 46879307

IUPACmethyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(C)C
InChIInChI=1S/C30H40N4O6/c1-6-19(4)26(34-27(36)22-14-12-21(13-15-22)20-10-8-7-9-11-20)29(38)33-25(18(2)3)28(37)32-23(30(39)40-5)16-17-24(31)35/h7-15,18-19,23,25-26H,6,16-17H2,1-5H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,36)/t19-,23-,25+,26-/m0/s1
InChIKeyWUEKWVDMGJDAFX-GLGDSCIHSA-N
MW552.67 g/mol
LogP2.56
Rot. Bonds14

About methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate (PubChem CID 46879307) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate
PubChem CID46879307
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Namemethyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(C)C
InChIInChI=1S/C30H40N4O6/c1-6-19(4)26(34-27(36)22-14-12-21(13-15-22)20-10-8-7-9-11-20)29(38)33-25(18(2)3)28(37)32-23(30(39)40-5)16-17-24(31)35/h7-15,18-19,23,25-26H,6,16-17H2,1-5H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,36)/t19-,23-,25+,26-/m0/s1
InChIKeyWUEKWVDMGJDAFX-GLGDSCIHSA-N
XLogP2.56
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate (CID 46879307) is methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate?
The InChIKey is WUEKWVDMGJDAFX-GLGDSCIHSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-6-19(4)26(34-27(36)22-14-12-21(13-15-22)20-10-8-7-9-11-20)29(38)33-25(18(2)3)28(37)32-23(30(39)40-5)16-17-24(31)35/h7-15,18-19,23,25-26H,6,16-17H2,1-5H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,36)/t19-,23-,25+,26-/m0/s1.
What are the key properties of methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate?
methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate has a molecular weight of 552.67 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 46879307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).