9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate

C37H39N3O5 — CID 10793764

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CC=C(C)C)C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-24(2)18-20-39(34(36(42)44-3)21-25-22-38-32-16-9-8-11-26(25)32)35(41)33-17-10-19-40(33)37(43)45-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31/h4-9,11-16,18,22,31,33-34,38H,10,17,19-21,23H2,1-3H3/t33-,34-/m0/s1
InChIKeyDJYOAFQUYWTCRN-HEVIKAOCSA-N
MW605.74 g/mol
LogP6.46
Rot. Bonds9

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10793764) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10793764
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CC=C(C)C)C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39N3O5/c1-24(2)18-20-39(34(36(42)44-3)21-25-22-38-32-16-9-8-11-26(25)32)35(41)33-17-10-19-40(33)37(43)45-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31/h4-9,11-16,18,22,31,33-34,38H,10,17,19-21,23H2,1-3H3/t33-,34-/m0/s1
InChIKeyDJYOAFQUYWTCRN-HEVIKAOCSA-N
XLogP6.46
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate (CID 10793764) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CC=C(C)C)C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DJYOAFQUYWTCRN-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-24(2)18-20-39(34(36(42)44-3)21-25-22-38-32-16-9-8-11-26(25)32)35(41)33-17-10-19-40(33)37(43)45-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31/h4-9,11-16,18,22,31,33-34,38H,10,17,19-21,23H2,1-3H3/t33-,34-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-(3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10793764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).