(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

C28H36N4O3 — CID 11236902

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-10-15-22(32)26(34)30-23-20-13-8-6-11-18(20)19-12-7-9-14-21(19)23/h6-9,11-14,17,22-24,29H,10,15-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,22-,24+/m0/s1
InChIKeyBRTXZBROOQUGRQ-OZWPHOJSSA-N
MW476.62 g/mol
LogP3.00
Rot. Bonds6

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (PubChem CID 11236902) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
PubChem CID11236902
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H36N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-10-15-22(32)26(34)30-23-20-13-8-6-11-18(20)19-12-7-9-14-21(19)23/h6-9,11-14,17,22-24,29H,10,15-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,22-,24+/m0/s1
InChIKeyBRTXZBROOQUGRQ-OZWPHOJSSA-N
XLogP3.00
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (CID 11236902) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
The InChIKey is BRTXZBROOQUGRQ-OZWPHOJSSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-10-15-22(32)26(34)30-23-20-13-8-6-11-18(20)19-12-7-9-14-21(19)23/h6-9,11-14,17,22-24,29H,10,15-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,22-,24+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).