9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C72H64N6O8 — CID 89077881

IUPAC9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H]3c4ccccc4CCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H64N6O8/c79-67(63-27-13-39-75(63)69(81)65-51-17-3-1-15-47(51)37-41-77(65)71(83)85-43-61-57-23-9-5-19-53(57)54-20-6-10-24-58(54)61)73-49-33-29-45(30-34-49)46-31-35-50(36-32-46)74-68(80)64-28-14-40-76(64)70(82)66-52-18-4-2-16-48(52)38-42-78(66)72(84)86-44-62-59-25-11-7-21-55(59)56-22-8-12-26-60(56)62/h1-12,15-26,29-36,61-66H,13-14,27-28,37-44H2,(H,73,79)(H,74,80)/t63-,64-,65+,66+/m0/s1
InChIKeyVSRKEEKHKNGHFQ-ADRSHWTGSA-N
MW1141.34 g/mol
LogP12.31
Rot. Bonds11

About 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89077881) has the molecular formula C72H64N6O8 and a molecular weight of 1141.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID89077881
Molecular FormulaC72H64N6O8
Molecular Weight1141.34 g/mol
Exact Mass1140.48
IUPAC Name9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H]3c4ccccc4CCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H64N6O8/c79-67(63-27-13-39-75(63)69(81)65-51-17-3-1-15-47(51)37-41-77(65)71(83)85-43-61-57-23-9-5-19-53(57)54-20-6-10-24-58(54)61)73-49-33-29-45(30-34-49)46-31-35-50(36-32-46)74-68(80)64-28-14-40-76(64)70(82)66-52-18-4-2-16-48(52)38-42-78(66)72(84)86-44-62-59-25-11-7-21-55(59)56-22-8-12-26-60(56)62/h1-12,15-26,29-36,61-66H,13-14,27-28,37-44H2,(H,73,79)(H,74,80)/t63-,64-,65+,66+/m0/s1
InChIKeyVSRKEEKHKNGHFQ-ADRSHWTGSA-N
XLogP12.31
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.34
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89077881) is 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H]3c4ccccc4CCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VSRKEEKHKNGHFQ-ADRSHWTGSA-N. The full InChI is InChI=1S/C72H64N6O8/c79-67(63-27-13-39-75(63)69(81)65-51-17-3-1-15-47(51)37-41-77(65)71(83)85-43-61-57-23-9-5-19-53(57)54-20-6-10-24-58(54)61)73-49-33-29-45(30-34-49)46-31-35-50(36-32-46)74-68(80)64-28-14-40-76(64)70(82)66-52-18-4-2-16-48(52)38-42-78(66)72(84)86-44-62-59-25-11-7-21-55(59)56-22-8-12-26-60(56)62/h1-12,15-26,29-36,61-66H,13-14,27-28,37-44H2,(H,73,79)(H,74,80)/t63-,64-,65+,66+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1141.34 g/mol, XLogP of 12.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).