benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

C44H51N3O6 — CID 54036747

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H51N3O6/c1-28(2)24-38(42(50)52-26-30-17-8-7-9-18-30)45-41(49)39(44(4,5)6)47-40(48)37(25-31-19-11-10-16-29(31)3)46-43(51)53-27-36-34-22-14-12-20-32(34)33-21-13-15-23-35(33)36/h7-23,28,36-39H,24-27H2,1-6H3,(H,45,49)(H,46,51)(H,47,48)/t37-,38-,39+/m0/s1
InChIKeyLJMVQPXLOOMIPA-VDYROPKHSA-N
MW717.91 g/mol
LogP7.25
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (PubChem CID 54036747) has the molecular formula C44H51N3O6 and a molecular weight of 717.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
PubChem CID54036747
Molecular FormulaC44H51N3O6
Molecular Weight717.91 g/mol
Exact Mass717.38
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H51N3O6/c1-28(2)24-38(42(50)52-26-30-17-8-7-9-18-30)45-41(49)39(44(4,5)6)47-40(48)37(25-31-19-11-10-16-29(31)3)46-43(51)53-27-36-34-22-14-12-20-32(34)33-21-13-15-23-35(33)36/h7-23,28,36-39H,24-27H2,1-6H3,(H,45,49)(H,46,51)(H,47,48)/t37-,38-,39+/m0/s1
InChIKeyLJMVQPXLOOMIPA-VDYROPKHSA-N
XLogP7.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (CID 54036747) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is Cc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is LJMVQPXLOOMIPA-VDYROPKHSA-N. The full InChI is InChI=1S/C44H51N3O6/c1-28(2)24-38(42(50)52-26-30-17-8-7-9-18-30)45-41(49)39(44(4,5)6)47-40(48)37(25-31-19-11-10-16-29(31)3)46-43(51)53-27-36-34-22-14-12-20-32(34)33-21-13-15-23-35(33)36/h7-23,28,36-39H,24-27H2,1-6H3,(H,45,49)(H,46,51)(H,47,48)/t37-,38-,39+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 717.91 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 54036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).