(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide

C27H31FN4O3 — CID 91429377

IUPAC(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3ccccc3F)cc2)cc1
InChIInChI=1S/C27H31FN4O3/c1-19-9-11-21(12-10-19)30-26(33)25(8-4-5-17-29)32-27(34)31-22-13-15-23(16-14-22)35-18-20-6-2-3-7-24(20)28/h2-3,6-7,9-16,25H,4-5,8,17-18,29H2,1H3,(H,30,33)(H2,31,32,34)/t25-/m0/s1
InChIKeyKIQVJRFGZOUTNA-VWLOTQADSA-N
MW478.57 g/mol
LogP4.97
Rot. Bonds11

About (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide

(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide (PubChem CID 91429377) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
PubChem CID91429377
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3ccccc3F)cc2)cc1
InChIInChI=1S/C27H31FN4O3/c1-19-9-11-21(12-10-19)30-26(33)25(8-4-5-17-29)32-27(34)31-22-13-15-23(16-14-22)35-18-20-6-2-3-7-24(20)28/h2-3,6-7,9-16,25H,4-5,8,17-18,29H2,1H3,(H,30,33)(H2,31,32,34)/t25-/m0/s1
InChIKeyKIQVJRFGZOUTNA-VWLOTQADSA-N
XLogP4.97
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
3-[(2-aminoacetyl)amino]-N-(4-methylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69230235
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 91451384
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
CID 91127715
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide (CID 91429377) is (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide is Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3ccccc3F)cc2)cc1.
What is the InChIKey of (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide?
The InChIKey is KIQVJRFGZOUTNA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-19-9-11-21(12-10-19)30-26(33)25(8-4-5-17-29)32-27(34)31-22-13-15-23(16-14-22)35-18-20-6-2-3-7-24(20)28/h2-3,6-7,9-16,25H,4-5,8,17-18,29H2,1H3,(H,30,33)(H2,31,32,34)/t25-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide?
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide has a molecular weight of 478.57 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 91429377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).