9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H47N5O7 — CID 167254880

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NC1CC1
InChIInChI=1S/C40H47N5O7/c1-2-10-32(37(48)44-33(22-25-19-20-41-36(25)47)35(46)39(50)42-26-17-18-26)43-38(49)34(21-24-11-4-3-5-12-24)45-40(51)52-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-16,25-26,31-35,46H,2,10,17-23H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,48)(H,45,51)/t25-,32-,33-,34+,35?/m0/s1
InChIKeyPIHBYLJZUXNCGA-ZCTAGUGWSA-N
MW709.84 g/mol
LogP3.07
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 167254880) has the molecular formula C40H47N5O7 and a molecular weight of 709.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID167254880
Molecular FormulaC40H47N5O7
Molecular Weight709.84 g/mol
Exact Mass709.35
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NC1CC1
InChIInChI=1S/C40H47N5O7/c1-2-10-32(37(48)44-33(22-25-19-20-41-36(25)47)35(46)39(50)42-26-17-18-26)43-38(49)34(21-24-11-4-3-5-12-24)45-40(51)52-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-16,25-26,31-35,46H,2,10,17-23H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,48)(H,45,51)/t25-,32-,33-,34+,35?/m0/s1
InChIKeyPIHBYLJZUXNCGA-ZCTAGUGWSA-N
XLogP3.07
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 175380102
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
CID 174029612
CID 174029612
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 14655135
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
CID 165416253

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 167254880) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NC1CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PIHBYLJZUXNCGA-ZCTAGUGWSA-N. The full InChI is InChI=1S/C40H47N5O7/c1-2-10-32(37(48)44-33(22-25-19-20-41-36(25)47)35(46)39(50)42-26-17-18-26)43-38(49)34(21-24-11-4-3-5-12-24)45-40(51)52-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-16,25-26,31-35,46H,2,10,17-23H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,48)(H,45,51)/t25-,32-,33-,34+,35?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 709.84 g/mol, XLogP of 3.07, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 167254880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).