9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C45H42ClN3O6 — CID 10996305

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H42ClN3O6/c46-42(50)39(26-30-12-3-1-4-13-30)47-43(51)41-20-11-25-49(41)44(52)40(27-31-21-23-33(24-22-31)54-28-32-14-5-2-6-15-32)48-45(53)55-29-38-36-18-9-7-16-34(36)35-17-8-10-19-37(35)38/h1-10,12-19,21-24,38-41H,11,20,25-29H2,(H,47,51)(H,48,53)/t39-,40-,41-/m0/s1
InChIKeySTDVKJFUSHLUKO-YKXUKSTASA-N
MW756.30 g/mol
LogP7.20
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 10996305) has the molecular formula C45H42ClN3O6 and a molecular weight of 756.30 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID10996305
Molecular FormulaC45H42ClN3O6
Molecular Weight756.30 g/mol
Exact Mass755.28
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H42ClN3O6/c46-42(50)39(26-30-12-3-1-4-13-30)47-43(51)41-20-11-25-49(41)44(52)40(27-31-21-23-33(24-22-31)54-28-32-14-5-2-6-15-32)48-45(53)55-29-38-36-18-9-7-16-34(36)35-17-8-10-19-37(35)38/h1-10,12-19,21-24,38-41H,11,20,25-29H2,(H,47,51)(H,48,53)/t39-,40-,41-/m0/s1
InChIKeySTDVKJFUSHLUKO-YKXUKSTASA-N
XLogP7.20
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.30
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 175747666
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
CID 71733920
(2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 165341076
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 175899094
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
CID 70048657
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid
CID 10929613

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 10996305) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is STDVKJFUSHLUKO-YKXUKSTASA-N. The full InChI is InChI=1S/C45H42ClN3O6/c46-42(50)39(26-30-12-3-1-4-13-30)47-43(51)41-20-11-25-49(41)44(52)40(27-31-21-23-33(24-22-31)54-28-32-14-5-2-6-15-32)48-45(53)55-29-38-36-18-9-7-16-34(36)35-17-8-10-19-37(35)38/h1-10,12-19,21-24,38-41H,11,20,25-29H2,(H,47,51)(H,48,53)/t39-,40-,41-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 756.30 g/mol, XLogP of 7.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 10996305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).