[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate

C28H31N3O5 — CID 69352885

IUPAC[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C#N
InChIInChI=1S/C28H31N3O5/c1-4-17(2)26(27(33)31-15-22(36-18(3)32)13-21(31)14-29)30-28(34)35-16-20-9-7-11-24-23-10-6-5-8-19(23)12-25(20)24/h5-11,17,21-22,26H,4,12-13,15-16H2,1-3H3,(H,30,34)/t17-,21-,22-,26-/m0/s1
InChIKeySAFNFCMTXGTMRO-XIBGDNMGSA-N
MW489.57 g/mol
LogP3.95
Rot. Bonds7

About [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate

[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate (PubChem CID 69352885) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate
PubChem CID69352885
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C#N
InChIInChI=1S/C28H31N3O5/c1-4-17(2)26(27(33)31-15-22(36-18(3)32)13-21(31)14-29)30-28(34)35-16-20-9-7-11-24-23-10-6-5-8-19(23)12-25(20)24/h5-11,17,21-22,26H,4,12-13,15-16H2,1-3H3,(H,30,34)/t17-,21-,22-,26-/m0/s1
InChIKeySAFNFCMTXGTMRO-XIBGDNMGSA-N
XLogP3.95
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
ethyl 2-[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-2-methylpropanoate
CID 175450580
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 87881323
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
CID 139831866
2H-benzotriazol-4-ol;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 175252148
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate
CID 142776419
1-(propan-2-yloxymethyl)-9H-fluorene
CID 58283334

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate (CID 69352885) is [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate is CC[C@H](C)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C#N.
What is the InChIKey of [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is SAFNFCMTXGTMRO-XIBGDNMGSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-17(2)26(27(33)31-15-22(36-18(3)32)13-21(31)14-29)30-28(34)35-16-20-9-7-11-24-23-10-6-5-8-19(23)12-25(20)24/h5-11,17,21-22,26H,4,12-13,15-16H2,1-3H3,(H,30,34)/t17-,21-,22-,26-/m0/s1.
What are the key properties of [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate?
[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 489.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 69352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).