(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

C27H24ClN3O4 — CID 23560063

IUPAC(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1C(=O)N(C(=O)[C@@H]1CCCN1)C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24ClN3O4/c28-17-12-11-16(15-29)20(14-17)24(32)31(25(33)23-10-5-13-30-23)26(34)27(35)21-8-3-1-6-18(21)19-7-2-4-9-22(19)27/h1-4,6-9,11-12,14,23,30,35H,5,10,13,15,29H2/t23-/m0/s1
InChIKeyAPHLJWBBYHFXJY-QHCPKHFHSA-N
MW489.96 g/mol
LogP2.96
Rot. Bonds4

About (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23560063) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23560063
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1C(=O)N(C(=O)[C@@H]1CCCN1)C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24ClN3O4/c28-17-12-11-16(15-29)20(14-17)24(32)31(25(33)23-10-5-13-30-23)26(34)27(35)21-8-3-1-6-18(21)19-7-2-4-9-22(19)27/h1-4,6-9,11-12,14,23,30,35H,5,10,13,15,29H2/t23-/m0/s1
InChIKeyAPHLJWBBYHFXJY-QHCPKHFHSA-N
XLogP2.96
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93369186
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
CID 116582482
2-(4-chloro-N-[(2S)-pyrrolidine-2-carbonyl]anilino)acetic acid
CID 61161284
(2R)-N-[(4-chlorophenyl)methyl]-N-cyclopropylpiperidine-2-carboxamide
CID 104913309
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
(2R)-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367542
N-[(2-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267609
2-(N-[(2S)-pyrrolidine-2-carbonyl]anilino)acetic acid
CID 61160891
N-[(4-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54944765
2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
CID 79538236
(2R)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 103795055
N-benzyl-N-cyclopropylpiperidine-2-carboxamide
CID 43579225

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (CID 23560063) is (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1C(=O)N(C(=O)[C@@H]1CCCN1)C(=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is APHLJWBBYHFXJY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-17-12-11-16(15-29)20(14-17)24(32)31(25(33)23-10-5-13-30-23)26(34)27(35)21-8-3-1-6-18(21)19-7-2-4-9-22(19)27/h1-4,6-9,11-12,14,23,30,35H,5,10,13,15,29H2/t23-/m0/s1.
What are the key properties of (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23560063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).