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

C49H60N4O7 — CID 57265841

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C49H60N4O7/c1-30(2)26-41(47(57)59-28-33-19-10-9-11-20-33)51-46(56)43(49(6,7)8)53-44(54)40(27-34-21-13-12-18-32(34)5)50-45(55)42(31(3)4)52-48(58)60-29-39-37-24-16-14-22-35(37)36-23-15-17-25-38(36)39/h9-25,30-31,39-43H,26-29H2,1-8H3,(H,50,55)(H,51,56)(H,52,58)(H,53,54)/t40-,41-,42-,43+/m0/s1
InChIKeySCOTUILUCZBFDB-VEGQPAGDSA-N
MW817.04 g/mol
LogP7.39
Rot. Bonds17

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

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (PubChem CID 57265841) has the molecular formula C49H60N4O7 and a molecular weight of 817.04 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
PubChem CID57265841
Molecular FormulaC49H60N4O7
Molecular Weight817.04 g/mol
Exact Mass816.45
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C49H60N4O7/c1-30(2)26-41(47(57)59-28-33-19-10-9-11-20-33)51-46(56)43(49(6,7)8)53-44(54)40(27-34-21-13-12-18-32(34)5)50-45(55)42(31(3)4)52-48(58)60-29-39-37-24-16-14-22-35(37)36-23-15-17-25-38(36)39/h9-25,30-31,39-43H,26-29H2,1-8H3,(H,50,55)(H,51,56)(H,52,58)(H,53,54)/t40-,41-,42-,43+/m0/s1
InChIKeySCOTUILUCZBFDB-VEGQPAGDSA-N
XLogP7.39
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate (CID 57265841) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is Cc1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is SCOTUILUCZBFDB-VEGQPAGDSA-N. The full InChI is InChI=1S/C49H60N4O7/c1-30(2)26-41(47(57)59-28-33-19-10-9-11-20-33)51-46(56)43(49(6,7)8)53-44(54)40(27-34-21-13-12-18-32(34)5)50-45(55)42(31(3)4)52-48(58)60-29-39-37-24-16-14-22-35(37)36-23-15-17-25-38(36)39/h9-25,30-31,39-43H,26-29H2,1-8H3,(H,50,55)(H,51,56)(H,52,58)(H,53,54)/t40-,41-,42-,43+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 817.04 g/mol, XLogP of 7.39, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 57265841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).