methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C43H52FN5O8 — CID 5481577

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C43H52FN5O8/c1-24(2)35(40(52)47-36(25(3)4)42(54)56-6)46-39(51)33-21-14-22-49(33)41(53)37(34(44)27-15-8-7-9-16-27)48-38(50)26(5)45-43(55)57-23-32-30-19-12-10-17-28(30)29-18-11-13-20-31(29)32/h7-13,15-20,24-26,32-37H,14,21-23H2,1-6H3,(H,45,55)(H,46,51)(H,47,52)(H,48,50)/t26-,33-,34?,35-,36-,37-/m0/s1
InChIKeyKBFKTSZBGFKQNP-JDNYMGHGSA-N
MW785.91 g/mol
LogP4.55
Rot. Bonds15

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5481577) has the molecular formula C43H52FN5O8 and a molecular weight of 785.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID5481577
Molecular FormulaC43H52FN5O8
Molecular Weight785.91 g/mol
Exact Mass785.38
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C43H52FN5O8/c1-24(2)35(40(52)47-36(25(3)4)42(54)56-6)46-39(51)33-21-14-22-49(33)41(53)37(34(44)27-15-8-7-9-16-27)48-38(50)26(5)45-43(55)57-23-32-30-19-12-10-17-28(30)29-18-11-13-20-31(29)32/h7-13,15-20,24-26,32-37H,14,21-23H2,1-6H3,(H,45,55)(H,46,51)(H,47,52)(H,48,50)/t26-,33-,34?,35-,36-,37-/m0/s1
InChIKeyKBFKTSZBGFKQNP-JDNYMGHGSA-N
XLogP4.55
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.91
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481554
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481421
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481413
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 161414405
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 20832645
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165460791

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5481577) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is KBFKTSZBGFKQNP-JDNYMGHGSA-N. The full InChI is InChI=1S/C43H52FN5O8/c1-24(2)35(40(52)47-36(25(3)4)42(54)56-6)46-39(51)33-21-14-22-49(33)41(53)37(34(44)27-15-8-7-9-16-27)48-38(50)26(5)45-43(55)57-23-32-30-19-12-10-17-28(30)29-18-11-13-20-31(29)32/h7-13,15-20,24-26,32-37H,14,21-23H2,1-6H3,(H,45,55)(H,46,51)(H,47,52)(H,48,50)/t26-,33-,34?,35-,36-,37-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 785.91 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5481577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).